Mrv0541 02231219552D          

 41 45  0  0  1  0            999 V2000
   21.5997  -12.1926    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   21.9931  -11.5051    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.2063  -12.8800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.5561  -10.0968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   27.6253   -7.6522    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   22.2872  -12.5858    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   20.9123  -11.7991    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   26.9485   -8.8455    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   21.5945  -10.8206    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.3865  -10.8176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.6415   -5.2651    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.8494   -5.2742    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.6509   -9.4741    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7412   -8.0807    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.0986   -9.2157    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.9877  -10.1332    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2534   -5.9555    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1418   -8.8673    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7351   -8.8727    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   26.2534   -7.6628    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   24.8277   -8.4713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   21.2436   -9.7036    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   22.7286   -9.6977    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   23.4558   -8.4713    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5357   -7.2557    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   25.5159   -6.3967    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0009   -6.3795    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.0009   -8.4260    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1546   -9.6922    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   27.0009   -7.2388    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.2534   -8.4878    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   25.5357   -8.8948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   21.2501   -8.8441    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4431  -10.1104    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   23.4558   -7.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   26.9424   -8.0535    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.8277   -7.6792    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   24.1418   -7.2833    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   22.7311  -10.3314    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   24.0046   -8.1545    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   26.0795   -6.9306    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  6  2  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
 22  4  1  1  0  0  0
  5 36  1  0  0  0  0
  8 36  2  0  0  0  0
  9 16  1  0  0  0  0
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 12 17  1  0  0  0  0
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 19 14  1  1  0  0  0
 21 15  1  6  0  0  0
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 17 26  1  0  0  0  0
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 18 29  1  0  0  0  0
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 21 37  1  0  0  0  0
 22 33  1  0  0  0  0
 23 34  1  0  0  0  0
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 24 35  1  0  0  0  0
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 25 37  1  0  0  0  0
 25 41  1  1  0  0  0
 27 30  1  0  0  0  0
 28 33  1  0  0  0  0
 29 34  1  0  0  0  0
 31 32  1  0  0  0  0
 35 38  1  0  0  0  0
 37 38  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0004309

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12CC(C)(C)CC[C@@]1(CC[C@]1(C)C2=CC[C@]2([H])[C@@]3(C)CC[C@H](O)[C@@](C)(COS(O)(=O)=O)[C@]3([H])CC[C@@]12C)C(O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C30H48O7S/c1-25(2)13-15-30(24(32)33)16-14-28(5)19(20(30)17-25)7-8-22-26(3)11-10-23(31)27(4,18-37-38(34,35)36)21(26)9-12-29(22,28)6/h7,20-23,31H,8-18H2,1-6H3,(H,32,33)(H,34,35,36)/t20-,21+,22+,23-,26-,27-,28+,29+,30-/m0/s1

> <INCHI_KEY>
XBZYWSMVVKYHQN-MYPRUECHSA-N

> <FORMULA>
C30H48O7S

> <MOLECULAR_WEIGHT>
552.763

> <EXACT_MASS>
552.31207458

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
61.45309370403446

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(4aS,6aS,6bR,8aR,9R,10S,12aR,12bR,14bS)-10-hydroxy-2,2,6a,6b,9,12a-hexamethyl-9-[(sulfooxy)methyl]-1,2,3,4,4a,5,6,6a,6b,7,8,8a,9,10,11,12,12a,12b,13,14b-icosahydropicene-4a-carboxylic acid

> <ALOGPS_LOGP>
2.19

> <JCHEM_LOGP>
4.070879079103344

> <ALOGPS_LOGS>
-5.60

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
5

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.744259572640628

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.3136080531154608

> <JCHEM_PKA_STRONGEST_BASIC>
-2.961474228776085

> <JCHEM_POLAR_SURFACE_AREA>
121.13

> <JCHEM_REFRACTIVITY>
145.39099999999996

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.40e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
triterpenoid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0004309

> <GENERIC_NAME>
Triterpenoid

$$$$