Mrv1652302112016472D
34 37 0 0 0 0 999 V2000
9998.2167 9999.7949 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.641710001.4589 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.354710001.0443 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10000.3547 9998.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9996.0750 9997.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9998.2167 9997.3135 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10000.3568 9997.7270 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
9999.6417 9999.7949 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9998.9291 9998.5603 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
9997.5034 9999.3793 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.7889 9998.9668 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9996.7889 9998.1417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9997.5034 9997.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.2151 9998.9668 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9998.2151 9998.1417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9998.9296 9997.7293 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9999.6441 9998.1417 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9999.642310000.6257 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
9998.927810000.2132 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
9998.9278 9999.3881 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
9999.6423 9998.9757 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.356810000.2132 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10000.3568 9999.3882 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.1414 9999.1332 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.6263 9999.8007 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.141410000.4682 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0
10001.141410001.2932 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0
10001.857110001.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10002.570710001.2932 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10003.286410001.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10004.000010001.2932 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10003.286410002.5307 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0
10000.427710001.7057 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0
10001.857110000.8807 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0
10 11 1 0 0 0 0
11 12 1 0 0 0 0
12 13 1 0 0 0 0
14 15 1 0 0 0 0
15 16 1 0 0 0 0
16 17 1 0 0 0 0
12 5 1 6 0 0 0
17 7 1 6 0 0 0
13 15 1 0 0 0 0
15 6 1 1 0 0 0
10 14 1 0 0 0 0
14 1 1 1 0 0 0
18 19 1 0 0 0 0
19 20 1 0 0 0 0
20 21 1 0 0 0 0
18 2 1 1 0 0 0
20 14 1 0 0 0 0
20 9 1 6 0 0 0
17 21 1 0 0 0 0
21 8 1 1 0 0 0
22 23 1 0 0 0 0
23 24 1 0 0 0 0
24 25 1 0 0 0 0
26 27 1 0 0 0 0
26 34 1 6 0 0 0
27 28 1 0 0 0 0
27 33 1 6 0 0 0
28 29 1 0 0 0 0
29 30 1 0 0 0 0
30 31 1 0 0 0 0
30 32 2 0 0 0 0
26 22 1 0 0 0 0
26 25 1 0 0 0 0
21 23 1 0 0 0 0
23 4 1 6 0 0 0
18 22 1 0 0 0 0
22 3 1 1 0 0 0
M END
> <DATABASE_ID>
CHEM034795
> <DATABASE_NAME>
chemdb
> <SMILES>
[H][C@@]1(CC[C@@]2([H])[C@]3([H])[C@H](O)C[C@]4([H])C[C@H](O)CC[C@]4(C)[C@@]3([H])C[C@@H](O)[C@]12C)[C@H](C)CCC(O)=O
> <INCHI_IDENTIFIER>
InChI=1S/C24H40O5/c1-13(4-7-21(28)29)16-5-6-17-22-18(12-20(27)24(16,17)3)23(2)9-8-15(25)10-14(23)11-19(22)26/h13-20,22,25-27H,4-12H2,1-3H3,(H,28,29)/t13-,14+,15-,16-,17+,18+,19-,20-,22+,23+,24-/m1/s1
> <INCHI_KEY>
BHQCQFFYRZLCQQ-KRHHAYMPSA-N
> <FORMULA>
C24H40O5
> <MOLECULAR_WEIGHT>
408.5714
> <EXACT_MASS>
408.28757439
> <JCHEM_ACCEPTOR_COUNT>
5
> <JCHEM_ATOM_COUNT>
69
> <JCHEM_AVERAGE_POLARIZABILITY>
47.050368608164156
> <JCHEM_BIOAVAILABILITY>
1
> <JCHEM_DONOR_COUNT>
4
> <JCHEM_FORMAL_CHARGE>
0
> <JCHEM_GHOSE_FILTER>
1
> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <ALOGPS_LOGP>
2.26
> <JCHEM_LOGP>
2.482494456666666
> <ALOGPS_LOGS>
-3.74
> <JCHEM_MDDR_LIKE_RULE>
0
> <JCHEM_NUMBER_OF_RINGS>
4
> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1
> <JCHEM_PKA>
18.2963399055959
> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475012423758966
> <JCHEM_PKA_STRONGEST_BASIC>
-0.15944265438213734
> <JCHEM_POLAR_SURFACE_AREA>
97.99000000000001
> <JCHEM_REFRACTIVITY>
110.7893
> <JCHEM_ROTATABLE_BOND_COUNT>
4
> <JCHEM_RULE_OF_FIVE>
1
> <ALOGPS_SOLUBILITY>
7.38e-02 g/l
> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,5R,7S,9R,10R,11S,14R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadecan-14-yl]pentanoic acid
> <JCHEM_VEBER_RULE>
0
> <NAME>
3a,7a,12b-Trihydroxy-5b-cholanoic acid
> <CAS>
71883-64-2
$$$$