Mrv2304 09092301252D          

 38 40  0  0  1  0            999 V2000
    5.5487   -0.7655    0.0000 Na  0  3  0  0  0  0  0  0  0  0  0  0
   -2.5541    0.4375    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7439    0.2820    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.9732    1.0745    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2904    1.5375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6390    1.0311    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.1072    0.4005    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1730    1.1764    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.3587    1.8071    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4533    1.9523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2654    2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7972    1.4668    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6094    1.6120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1412    0.9813    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.8609    0.2054    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0488    0.0602    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5170    0.6909    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2367   -0.0850    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7048    0.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.9852    1.3216    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4245   -0.2302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3875   -0.3754    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9193    0.2552    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.2792   -0.4871    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9533    1.1265    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.4851    0.4958    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    5.0169   -0.1348    0.0000 O   0  5  0  0  0  0  0  0  0  0  0  0
    5.1158    1.0276    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.8544   -0.0359    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2502   -0.3692    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9393   -1.1334    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0675   -0.2563    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5738   -0.9077    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3911   -0.7948    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8974   -1.4462    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4038   -2.0975    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5487   -0.9398    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2461   -1.9525    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  3  2  1  6  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  6  5  1  0  0  0  0
  6  7  1  6  0  0  0
  6  8  1  0  0  0  0
  8  9  1  1  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
 14 13  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  0  0  0  0
 17 12  1  0  0  0  0
 17 18  1  1  0  0  0
 19 17  1  0  0  0  0
  8 19  1  0  0  0  0
 19 20  1  6  0  0  0
 19 21  1  0  0  0  0
 21 22  1  0  0  0  0
 23 22  1  0  0  0  0
  3 23  1  0  0  0  0
 23  6  1  0  0  0  0
 23 24  1  1  0  0  0
 14 25  1  1  0  0  0
 25 26  1  0  0  0  0
 26 27  1  0  0  0  0
 26 28  2  0  0  0  0
 26 29  2  0  0  0  0
  3 30  1  1  0  0  0
 30 31  1  6  0  0  0
 30 32  1  0  0  0  0
 32 33  1  0  0  0  0
 33 34  1  0  0  0  0
 34 35  1  0  0  0  0
 35 36  1  0  0  0  0
 35 37  1  0  0  0  0
 35 38  1  0  0  0  0
M  CHG  2   1   1  27  -1
M  END
> <DATABASE_ID>
DBSALT003403

> <DATABASE_NAME>
drugbank

> <SMILES>
[Na+].[H][C@@]1(CC[C@@]2([H])[C@]3([H])CC=C4C[C@H](CC[C@]4(C)[C@@]3([H])CC[C@]12C)OS([O-])(=O)=O)[C@H](C)CCCC(C)(C)O

> <INCHI_IDENTIFIER>
InChI=1S/C27H46O5S.Na/c1-18(7-6-14-25(2,3)28)22-10-11-23-21-9-8-19-17-20(32-33(29,30)31)12-15-26(19,4)24(21)13-16-27(22,23)5;/h8,18,20-24,28H,6-7,9-17H2,1-5H3,(H,29,30,31);/q;+1/p-1/t18-,20+,21+,22-,23+,24+,26+,27-;/m1./s1

> <INCHI_KEY>
OEGAOHNRCSZIRO-KSGNISEOSA-M

> <FORMULA>
C27H45NaO5S

> <MOLECULAR_WEIGHT>
504.7

> <EXACT_MASS>
504.28854

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_ATOM_COUNT>
79

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-0.8861476355930284

> <JCHEM_AVERAGE_POLARIZABILITY>
57.03280410538791

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
sodium (1R,3aS,3bS,7S,9aR,9bS,11aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-yl sulfate

> <JCHEM_LOGP>
4.3343375220350095

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
18.5307684666132

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.6132891693622269

> <JCHEM_PKA_STRONGEST_BASIC>
-1.004428515150509

> <JCHEM_POLAR_SURFACE_AREA>
86.66000000000001

> <JCHEM_REFRACTIVITY>
131.3227

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
sodium (1R,3aS,3bS,7S,9aR,9bS,11aR)-1-[(2R)-6-hydroxy-6-methylheptan-2-yl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,4H,6H,7H,8H,9H,9bH,10H,11H-cyclopenta[a]phenanthren-7-yl sulfate

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBSALT003403

> <NAME>
Larsucosterol sodium

> <DRUG_DRUGBANK_ID>
DB18079

> <DRUG_NAME>
Larsucosterol

> <CAS_NUMBER>
1174047-40-5

> <UNII>
71A5JOPBE8

$$$$