Mrv1652310011601032D          

 41 46  0  0  1  0            999 V2000
    8.6555    3.9323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.0338    5.4607    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0373    2.9732    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5214    2.5711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.6597    2.3490    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0484    0.9486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7313    1.4116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8971    2.2807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6168    1.5048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3335    2.7164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1456    2.8616    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3319    3.3939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3047    0.5338    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.8383    4.0452    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.5274    4.8094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5850    1.3097    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    4.3971    1.4549    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.0532    1.9404    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.5020    2.2041    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.7092    2.4259    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1486    0.8741    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.5147    3.5067    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.4926    0.3886    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7102    4.9222    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6774    2.2309    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.2411    1.7952    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    6.0083    2.8554    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9608    1.0193    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.9895    3.2018    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8683    0.0982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3993    5.6864    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.3570    3.3617    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.2038    4.2709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6805    0.2434    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.1168    0.6790    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8653    2.0856    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7729    1.1645    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3122    2.0486    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    0.7289    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6974    3.6196    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6378   -0.4235    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  7  6  1  0  0  0  0
  9  8  2  0  0  0  0
 11 10  1  0  0  0  0
 14  1  1  0  0  0  0
 14 12  1  0  0  0  0
 15  2  1  0  0  0  0
 15 14  2  0  0  0  0
 16 13  1  0  0  0  0
 17  6  1  0  0  0  0
 17 16  1  0  0  0  0
 18 10  1  0  0  0  0
 18 16  1  0  0  0  0
 19  7  1  0  0  0  0
 20  8  1  0  0  0  0
 21  9  1  0  0  0  0
 22 12  1  0  0  0  0
 23 13  1  0  0  0  0
 24 15  1  0  0  0  0
 25  3  1  1  0  0  0
 25 11  1  0  0  0  0
 25 17  1  0  0  0  0
 25 19  1  0  0  0  0
 26  4  1  1  0  0  0
 26 18  1  0  0  0  0
 26 20  1  0  0  0  0
 27  5  1  6  0  0  0
 19 27  1  1  0  0  0
 22 27  1  6  0  0  0
 28 21  1  0  0  0  0
 28 23  1  0  0  0  0
 28 26  1  0  0  0  0
 29 20  2  0  0  0  0
 21 30  1  1  0  0  0
 31 24  2  0  0  0  0
 27 32  1  6  0  0  0
 33 22  1  0  0  0  0
 33 24  1  0  0  0  0
 34 23  1  0  0  0  0
 28 34  1  1  0  0  0
 16 35  1  1  0  0  0
 17 36  1  6  0  0  0
 18 37  1  6  0  0  0
 19 38  1  6  0  0  0
 21 39  1  6  0  0  0
 22 40  1  1  0  0  0
 41 23  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0003218

> <DATABASE_NAME>
bmdb

> <SMILES>
[H]C12C[C@@]3([H])[C@]4([H])CC[C@]([H])([C@@](C)(O)[C@@]5([H])CC(C)=C(C)C(=O)O5)[C@@]4(C)CC[C@]3([H])[C@@]3(C)C(=O)C=C[C@]([H])(O)[C@@]13O2

> <INCHI_IDENTIFIER>
InChI=1S/C28H38O6/c1-14-12-22(33-24(31)15(14)2)27(5,32)19-7-6-17-16-13-23-28(34-23)21(30)9-8-20(29)26(28,4)18(16)10-11-25(17,19)3/h8-9,16-19,21-23,30,32H,6-7,10-13H2,1-5H3/t16-,17-,18-,19-,21-,22+,23?,25-,26-,27+,28+/m0/s1

> <INCHI_KEY>
SASUFNRGCZMRFD-MOUTUSPFSA-N

> <FORMULA>
C28H38O6

> <MOLECULAR_WEIGHT>
470.606

> <EXACT_MASS>
470.266838944

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.22536285611881

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1S,2R,6S,7R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

> <ALOGPS_LOGP>
2.70

> <JCHEM_LOGP>
3.7813992359999977

> <ALOGPS_LOGS>
-4.91

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.946276780691107

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.279908259252313

> <JCHEM_PKA_STRONGEST_BASIC>
-3.3314299384025157

> <JCHEM_POLAR_SURFACE_AREA>
96.36

> <JCHEM_REFRACTIVITY>
126.87109999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1S,2R,6S,7R,11S,12S,15S,16S)-15-[(1R)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-6-hydroxy-2,16-dimethyl-8-oxapentacyclo[9.7.0.0^{2,7}.0^{7,9}.0^{12,16}]octadec-4-en-3-one

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0003218

> <GENERIC_NAME>
Withanolide

> <SYNONYMS>
(4beta,5beta,6beta,22R)-5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oate; (4beta,5beta,6beta,22R)-5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid; (4beta,5beta,6beta,22R)-5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid delta-lactone; 5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oate; 5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid; 5,6-Epoxy-4,20,22-trihydroxy-1-oxoergosta-2,24-dien-26-oic acid delta-lactone

$$$$