Mrv0541 02231220552D          

 32 35  0  0  1  0            999 V2000
   17.8568  -12.1641    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8669  -13.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1547  -12.5629    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4978  -11.7225    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.2798  -13.7877    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.7949  -14.4551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6908  -11.8940    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379  -14.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5813  -13.3752    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1524  -14.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2958  -12.9627    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1524  -15.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5813  -15.8502    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.0769  -12.2371    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   17.0498  -12.3356    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8669  -15.4377    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4379  -15.4377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.7949  -13.1203    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0102  -14.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.5813  -14.2002    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2958  -15.4377    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.1388  -11.2809    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.2699  -12.4086    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2958  -14.6127    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.8669  -14.6127    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.0102  -13.3752    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   14.3318  -11.4524    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   11.7234  -15.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.0102  -15.8502    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.3937  -10.4963    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.7179  -11.7955    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.0149  -13.1933    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1 15  1  0  0  0  0
 25  2  1  1  0  0  0
 26  3  1  1  0  0  0
  4 15  1  0  0  0  0
  4  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5  6  1  0  0  0  0
  6 19  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 17  1  0  0  0  0
  9 20  1  0  0  0  0
  9 11  1  0  0  0  0
 10 25  1  0  0  0  0
 11 26  1  0  0  0  0
 12 17  1  0  0  0  0
 16 12  1  0  0  0  0
 13 16  1  0  0  0  0
 13 21  1  0  0  0  0
 14 27  1  0  0  0  0
 14 23  1  0  0  0  0
 15 18  1  0  0  0  0
 16 25  1  0  0  0  0
 17 28  1  6  0  0  0
 18 26  1  0  0  0  0
 19 24  1  0  0  0  0
 19 26  1  0  0  0  0
 20 24  1  0  0  0  0
 20 25  1  0  0  0  0
 21 24  1  0  0  0  0
 21 29  1  6  0  0  0
 22 30  2  0  0  0  0
 22 27  1  0  0  0  0
 23 31  1  0  0  0  0
 23 32  2  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006898

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(CCC(=O)NCC(O)=O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C26H43NO5/c1-15(4-7-22(30)27-14-23(31)32)18-5-6-19-24-20(9-11-26(18,19)3)25(2)10-8-17(28)12-16(25)13-21(24)29/h15-21,24,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32)/t15?,16?,17-,18?,19?,20?,21-,24?,25+,26-/m1/s1

> <INCHI_KEY>
GHCZAUBVMUEKKP-AFQLCFGXSA-N

> <FORMULA>
C26H43NO5

> <MOLECULAR_WEIGHT>
449.6233

> <EXACT_MASS>
449.314123491

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
51.805215356559074

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
2-{4-[(2S,5R,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido}acetic acid

> <ALOGPS_LOGP>
2.40

> <JCHEM_LOGP>
2.608022284

> <ALOGPS_LOGS>
-4.75

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.791653018199973

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.773307537576899

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2921848801328769

> <JCHEM_POLAR_SURFACE_AREA>
106.86000000000001

> <JCHEM_REFRACTIVITY>
122.07729999999995

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.93e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{4-[(2S,5R,9R,15R)-5,9-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanamido}acetic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006898

> <GENERIC_NAME>
Chenodeoxyglycocholic acid

> <SYNONYMS>
Chenodeoxyglycocholate

$$$$