Mrv0541 02231220552D
30 33 0 0 1 0 999 V2000
16.0134 -6.3109 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.5816 -7.8970 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0210 -10.0487 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.2668 -8.7483 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.1832 -7.5003 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.9840 -7.3020 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.9546 -8.2930 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.4321 -9.9349 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.9696 -10.6182 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6204 -10.9209 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7213 -9.6127 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3207 -10.4849 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.4216 -9.1765 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9.3758 -12.1339 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.8039 -12.0862 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
14.6405 -5.9149 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
15.2126 -6.5093 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
13.1538 -8.4913 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0761 -11.6978 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
8.6479 -11.7454 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.9252 -9.2840 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
12.1770 -10.3895 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.7488 -10.4372 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
11.5042 -11.6501 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
11.4767 -10.8256 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10.0485 -10.8733 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
12.1495 -9.5650 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
13.8397 -6.1133 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
7.9476 -12.1815 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
12.2320 -12.0386 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
1 17 1 0 0 0 0
2 18 1 0 0 0 0
26 3 1 1 0 0 0
27 4 1 1 0 0 0
5 6 1 0 0 0 0
5 7 1 0 0 0 0
6 17 1 0 0 0 0
7 18 1 0 0 0 0
8 21 1 0 0 0 0
8 9 1 0 0 0 0
9 22 1 0 0 0 0
10 12 1 0 0 0 0
10 20 1 0 0 0 0
11 23 1 0 0 0 0
11 13 1 0 0 0 0
12 26 1 0 0 0 0
13 27 1 0 0 0 0
14 20 1 0 0 0 0
14 19 1 0 0 0 0
15 19 1 0 0 0 0
15 24 1 0 0 0 0
16 17 1 0 0 0 0
16 28 2 0 0 0 0
18 21 1 0 0 0 0
19 26 1 0 0 0 0
20 29 1 6 0 0 0
21 27 1 0 0 0 0
22 25 1 0 0 0 0
22 27 1 0 0 0 0
23 25 1 0 0 0 0
23 26 1 0 0 0 0
24 25 1 0 0 0 0
24 30 1 6 0 0 0
M END
> <DATABASE_ID>
BMDB0006894
> <DATABASE_NAME>
bmdb
> <SMILES>
CC(CCCC(C)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C)C=O
> <INCHI_IDENTIFIER>
InChI=1S/C27H46O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h16-25,29-30H,5-15H2,1-4H3/t17?,18?,19?,20-,21?,22?,23?,24-,25?,26+,27-/m1/s1
> <INCHI_KEY>
YWGOKHMOJTZGBN-SBOSHUFNSA-N
> <FORMULA>
C27H46O3
> <MOLECULAR_WEIGHT>
418.6523
> <EXACT_MASS>
418.344695338
> <JCHEM_ACCEPTOR_COUNT>
3
> <JCHEM_AVERAGE_POLARIZABILITY>
51.14342751714531
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
2
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
0
> <JCHEM_IUPAC>
6-[(2S,5R,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanal
> <ALOGPS_LOGP>
4.91
> <JCHEM_LOGP>
4.986812879666671
> <ALOGPS_LOGS>
-5.78
> <JCHEM_MDDR_LIKE_RULE>
1
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
0
> <JCHEM_PKA>
18.296339908541825
> <JCHEM_PKA_STRONGEST_ACIDIC>
16.071715256206257
> <JCHEM_PKA_STRONGEST_BASIC>
-0.5356601378684028
> <JCHEM_POLAR_SURFACE_AREA>
57.53
> <JCHEM_REFRACTIVITY>
122.12489999999995
> <JCHEM_ROTATABLE_BOND_COUNT>
6
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
6.97e-04 g/l
> <JCHEM_TRADITIONAL_IUPAC>
6-[(2S,5R,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]-2-methylheptanal
> <JCHEM_VEBER_RULE>
0
> <BMDB_ID>
BMDB0006894
> <GENERIC_NAME>
3a,7a-Dihydroxy-5b-cholestan-26-al
> <SYNONYMS>
3a,7a-Dihydroxy-5b-cholestan-26-al; 3alpha,7alpha-dihydroxy-5beta-cholestan-27-al; 5beta-cholestan-27-al-3alpha,7alpha-diol; 5beta-cholestane-3alpha,7alpha-diol-27-al
$$$$