Mrv1652310251919122D          

 41 44  0  0  0  0            999 V2000
 9996.7864 9997.7366    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.0718 9998.1482    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9995.6581 9998.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4833 9998.8628    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9995.3530 9997.7346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9262 9997.3230    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9262 9999.8048    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.0658 9998.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.065810001.0544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6388 9998.5701    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.3540 9999.8048    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
 9998.2136 9999.3889    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4991 9998.9764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.4991 9998.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.2136 9997.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.9258 9998.9764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9998.9258 9998.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
 9999.6403 9997.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.3548 9998.1513    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10000.353210000.6355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.638710000.2230    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.6387 9999.3979    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.3532 9998.9855    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.067810000.2230    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.0677 9999.3980    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.8523 9999.1431    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.3372 9999.8105    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.852410000.4780    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10001.852410001.3030    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.566010001.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.279610001.3030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.995310001.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10004.709010001.3030    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10003.995310002.5405    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.136610001.7155    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.566010000.8905    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.0740 9997.7488    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.0732 9996.9238    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
10001.4854 9996.2079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10001.8981 9996.9229    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.3553 9996.5079    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 16 17  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 14  1  1  6  0  0  0
 15 17  1  0  0  0  0
 17  6  1  1  0  0  0
 12 16  1  0  0  0  0
 16  7  1  1  0  0  0
 22 16  1  0  0  0  0
 22 10  1  6  0  0  0
 19 23  1  0  0  0  0
 23 11  1  1  0  0  0
 24 25  1  0  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 28 29  1  0  0  0  0
 28 36  1  6  0  0  0
 29 30  1  0  0  0  0
 29 35  1  6  0  0  0
 30 31  1  0  0  0  0
 31 32  1  0  0  0  0
 32 33  1  0  0  0  0
 32 34  2  0  0  0  0
 28 24  1  0  0  0  0
 28 27  1  0  0  0  0
 37 38  1  0  0  0  0
 38 39  2  0  0  0  0
 38 40  2  0  0  0  0
 38 41  1  0  0  0  0
 19 37  1  6  0  0  0
 23 25  1  0  0  0  0
 25  8  1  6  0  0  0
 20 24  1  0  0  0  0
 24  9  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0000545

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@@H](C[C@]4([H])C[C@@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS(O)(=O)=O)OS(O)(=O)=O)[C@H](C)CCC(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O10S2/c1-14(4-7-21(25)26)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(33-35(27,28)29)12-15(23)13-20(22)34-36(30,31)32/h14-20,22H,4-13H2,1-3H3,(H,25,26)(H,27,28,29)(H,30,31,32)/t14-,15+,16-,17-,18+,19+,20-,22+,23+,24-/m1/s1

> <INCHI_KEY>
BWXSDJHAJWTEAD-BSWAIDMHSA-N

> <FORMULA>
C24H40O10S2

> <MOLECULAR_WEIGHT>
552.698

> <EXACT_MASS>
552.20628888

> <JCHEM_ACCEPTOR_COUNT>
8

> <JCHEM_ATOM_COUNT>
76

> <JCHEM_AVERAGE_POLARIZABILITY>
56.44751607258548

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
-0.77

> <JCHEM_LOGP>
3.823277059666668

> <ALOGPS_LOGS>
-4.69

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
-1.2270656064922987

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.9543468711984229

> <JCHEM_POLAR_SURFACE_AREA>
164.5

> <JCHEM_REFRACTIVITY>
129.25739999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.12e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R)-2,15-dimethyl-5,9-bis(sulfooxy)tetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0000545

> <GENERIC_NAME>
Chenodeoxycholic acid disulfate

> <SYNONYMS>
Chenodeoxycholic acid disulfate; Chenodeoxycholic acid disulfic acid

$$$$