Mrv1652310011601002D          

 40 43  0  0  1  0            999 V2000
   -0.9665    3.8530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3377    3.6816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8218    4.0837    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1616    4.7300    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278    2.5220    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8106    2.0590    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3447    5.3813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9620    3.3912    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5256    3.8268    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1498    3.5364    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7135    3.9720    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7104    1.9845    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3665    1.4990    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1493    3.9658    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    3.8983    2.1297    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    5.2423    2.6152    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.3571    3.3145    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.4620    2.5654    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.8059    3.0509    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5544    1.6442    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0338    6.1455    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2741    2.4202    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    3.6180    2.9057    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.1817    3.3413    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    6.0544    2.4700    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5402    6.7968    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7834    6.2584    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3557    1.9709    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0652    0.3466    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3983    1.3040    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.0226    1.0135    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2104    1.1587    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6556    4.6172    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0862    2.2749    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5226    1.8393    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4531    3.1590    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9938    3.1961    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6607    2.2388    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7423    1.7895    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4982    2.1399    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  5  1  0  0  0  0
  7  4  1  0  0  0  0
 10  8  1  0  0  0  0
 11  9  1  0  0  0  0
 14  1  1  6  0  0  0
 14  4  1  0  0  0  0
 15 12  1  0  0  0  0
 15 13  1  0  0  0  0
 16  8  1  0  0  0  0
 16 12  1  0  0  0  0
 17  5  1  0  0  0  0
 17 14  1  6  0  0  0
 18  6  1  0  0  0  0
 19  9  1  0  0  0  0
 20 13  1  0  0  0  0
 21  7  1  0  0  0  0
 22 18  1  0  0  0  0
 22 19  1  0  0  0  0
 22 20  1  0  0  0  0
 23  2  1  6  0  0  0
 23 10  1  0  0  0  0
 23 15  1  0  0  0  0
 23 19  1  0  0  0  0
 24  3  1  6  0  0  0
 24 11  1  0  0  0  0
 24 17  1  0  0  0  0
 24 18  1  0  0  0  0
 16 25  1  1  0  0  0
 26 21  2  0  0  0  0
 27 21  1  0  0  0  0
 20 31  1  6  0  0  0
 32 28  1  0  0  0  0
 32 29  2  0  0  0  0
 32 30  2  0  0  0  0
 32 31  1  0  0  0  0
 14 33  1  1  0  0  0
 15 34  1  6  0  0  0
 16 35  1  6  0  0  0
 17 36  1  1  0  0  0
 18 37  1  1  0  0  0
 19 38  1  1  0  0  0
 20 39  1  1  0  0  0
 22 40  1  6  0  0  0
M  END
> <DATABASE_ID>
BMDB0002522

> <DATABASE_NAME>
bmdb

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

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O7S/c1-14(4-7-21(26)27)17-5-6-18-22-19(9-11-24(17,18)3)23(2)10-8-16(25)12-15(23)13-20(22)31-32(28,29)30/h14-20,22,25H,4-13H2,1-3H3,(H,26,27)(H,28,29,30)/t14-,15+,16-,17-,18+,19+,20+,22+,23+,24-/m1/s1

> <INCHI_KEY>
DPVCTIYTPXYDMQ-UZVSRGJWSA-N

> <FORMULA>
C24H40O7S

> <MOLECULAR_WEIGHT>
472.64

> <EXACT_MASS>
472.249474802

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
72

> <JCHEM_AVERAGE_POLARIZABILITY>
51.825727464202636

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

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

> <ALOGPS_LOGP>
0.18

> <JCHEM_LOGP>
2.633887981387241

> <ALOGPS_LOGS>
-4.78

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
4.595943237448289

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9080245122913135

> <JCHEM_PKA_STRONGEST_BASIC>
-1.5595069318310886

> <JCHEM_POLAR_SURFACE_AREA>
121.13000000000001

> <JCHEM_REFRACTIVITY>
119.26559999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.86e-03 g/l

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

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0002522

> <GENERIC_NAME>
Chenodeoxycholic acid sulfate

> <SYNONYMS>
Chenodeoxycholate 7-monosulfate; Chenodeoxycholic acid 7-sulfate; Chenodeoxycholic acid sulfic acid

$$$$