Mrv1652303102017002D          

 36 39  0  0  0  0            999 V2000
10002.140810001.4401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.004110000.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9997.8628 9998.1242    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.1483 9998.5357    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
 9996.7369 9999.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9997.5619 9999.2501    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 9996.4318 9998.1221    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
10000.0041 9997.7107    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.7156 9998.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10001.429310000.1943    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10002.1408 9998.9593    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
10000.0021 9999.3648    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.0021 9998.5397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10000.7166 9998.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.4311 9998.5397    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9999.2903 9999.7773    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5758 9999.3648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
 9998.5758 9998.5397    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
 9999.2903 9998.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10001.429010001.0231    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.714510000.6106    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10000.7145 9999.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10001.4290 9999.3731    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.143510000.6105    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
10002.1435 9999.7855    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
10002.9281 9999.5306    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.413010000.1980    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10002.928210000.8655    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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10003.641810002.1030    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
10003.641810001.2780    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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10001.800310003.6453    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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  3  4  1  0  0  0  0
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M  END
> <DATABASE_ID>
BMDB0096248

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C21H36O8S2/c1-13(28-30(22,23)24)17-6-7-18-16-5-4-14-12-15(29-31(25,26)27)8-10-20(14,2)19(16)9-11-21(17,18)3/h13-19H,4-12H2,1-3H3,(H,22,23,24)(H,25,26,27)/t13-,14-,15-,16-,17+,18-,19-,20-,21+/m0/s1

> <INCHI_KEY>
LSQGWMYMIHQKSA-ZVPCKFNKSA-N

> <FORMULA>
C21H36O8S2

> <MOLECULAR_WEIGHT>
480.63

> <EXACT_MASS>
480.185160467

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
67

> <JCHEM_AVERAGE_POLARIZABILITY>
50.905165505469576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
-0.67

> <JCHEM_LOGP>
3.889408668333335

> <ALOGPS_LOGS>
-4.90

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
-1.0406914057101249

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6430373988055056

> <JCHEM_POLAR_SURFACE_AREA>
127.2

> <JCHEM_REFRACTIVITY>
113.9184

> <JCHEM_ROTATABLE_BOND_COUNT>
5

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.02e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0096248

> <GENERIC_NAME>
5alpha-Pregnan-3beta,20alpha-diol disulfate

$$$$