Mrv0541 02241201482D          

 36 39  0  0  1  0            999 V2000
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   11.7803   -8.3410    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.5845   -8.1574    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8276   -7.3690    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.6319   -7.1854    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8750   -6.3970    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.1932   -7.7900    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   13.9501   -8.5784    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5112   -9.1832    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2682   -9.9715    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   15.0565  -10.2146    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.4798   -9.7284    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0251  -10.7599    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.5372   -9.1294    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0321   -9.7894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.5573  -10.4641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7689  -10.2210    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.7565   -9.3961    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.0359   -8.9945    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3277   -9.4176    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.3402  -10.2426    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0608  -10.6443    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0732  -11.4691    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    9.3650  -11.8924    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    8.6444  -11.4907    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
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    7.2032  -10.6872    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.2156  -11.5122    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
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    6.5075  -11.9354    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    9.3774  -12.7172    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
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    8.6369  -12.3795    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
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  2  3  1  0  0  0  0
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  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
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 22 23  1  0  0  0  0
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 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 29 30  1  0  0  0  0
 29 31  1  6  0  0  0
 25 36  1  1  0  0  0
M  END
> <DATABASE_ID>
BMDB0011637

> <DATABASE_NAME>
bmdb

> <SMILES>
[H][C@@]12C[C@H](O)CC[C@]1(C)C1CC[C@]3(C)C(CCC3C1[C@H](O)[C@@H]2O)[C@H](C)CCC(=O)NCCS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C26H45NO7S/c1-15(4-7-21(29)27-12-13-35(32,33)34)17-5-6-18-22-19(9-11-25(17,18)2)26(3)10-8-16(28)14-20(26)23(30)24(22)31/h15-20,22-24,28,30-31H,4-14H2,1-3H3,(H,27,29)(H,32,33,34)/t15-,16-,17?,18?,19?,20+,22?,23-,24+,25-,26-/m1/s1

> <INCHI_KEY>
XSOLDPYUICCHJX-RBPXSRGGSA-N

> <FORMULA>
C26H45NO7S

> <MOLECULAR_WEIGHT>
515.703

> <EXACT_MASS>
515.291673489

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
57.51338439927452

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-[(4R)-4-[(2R,5R,7R,8R,9S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethane-1-sulfonic acid

> <ALOGPS_LOGP>
1.18

> <JCHEM_LOGP>
-0.09840756874478669

> <ALOGPS_LOGS>
-3.84

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.617307845991789

> <JCHEM_PKA_STRONGEST_ACIDIC>
-0.9794259417027797

> <JCHEM_PKA_STRONGEST_BASIC>
0.08370894620333902

> <JCHEM_POLAR_SURFACE_AREA>
144.16

> <JCHEM_REFRACTIVITY>
131.96349999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
7.47e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2-[(4R)-4-[(2R,5R,7R,8R,9S,15R)-5,8,9-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido]ethanesulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0011637

> <GENERIC_NAME>
Taurohyocholate

$$$$