Mrv0541 02231218312D          

 33 36  0  0  1  0            999 V2000
    9.6211   -6.3099    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.6211   -7.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.3355   -7.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.0500   -7.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9737   -6.2717    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   10.3355   -5.8974    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7645   -7.5475    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4790   -7.1349    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4790   -6.3099    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   11.7784   -5.8744    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   13.1935   -5.8974    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   13.1935   -5.0724    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   12.4790   -4.6599    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7645   -5.0724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9781   -6.1523    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.4630   -5.4849    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.9781   -4.8175    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.2322   -4.0355    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   15.0364   -3.8645    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.2905   -3.0825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.0948   -2.9116    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.3076   -2.1174    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   16.6762   -3.4930    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1935   -4.2474    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9737   -5.4467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.0570   -5.1238    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.9090   -7.5460    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   13.1089   -7.6635    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   12.2655   -3.8630    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.0186   -3.2386    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1984   -6.6716    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   12.4759   -5.4321    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   11.7784   -6.6994    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  1  1  0  0  0  0
  4  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  1  0  0  0  0
 10  5  1  0  0  0  0
  9 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 10  1  0  0  0  0
 11 15  1  0  0  0  0
 15 16  1  0  0  0  0
 17 16  1  1  0  0  0
 17 12  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 20 21  1  0  0  0  0
 21 22  1  0  0  0  0
 21 23  2  0  0  0  0
 12 24  1  1  0  0  0
  5 25  1  1  0  0  0
  6 26  1  0  0  0  0
  2 27  1  0  0  0  0
  8 28  1  0  0  0  0
 13 29  1  0  0  0  0
 18 30  1  6  0  0  0
 11 31  1  6  0  0  0
  9 32  1  1  0  0  0
 10 33  1  6  0  0  0
M  END
> <DATABASE_ID>
CHEM034862

> <DATABASE_NAME>
chemdb

> <SMILES>
[H][C@@]12CC[C@H]([C@H](C)CCC(O)=O)[C@@]1(C)C(O)C[C@@]1([H])[C@@]2([H])C(O)CC2CC(O)CC(O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C24H40O6/c1-12(4-7-21(29)30)15-5-6-16-22-17(11-20(28)24(15,16)3)23(2)13(9-18(22)26)8-14(25)10-19(23)27/h12-20,22,25-28H,4-11H2,1-3H3,(H,29,30)/t12-,13?,14?,15-,16+,17+,18?,19?,20?,22+,23+,24-/m1/s1

> <INCHI_KEY>
UYVVLXVBEQAATF-KBXJPTNGSA-N

> <FORMULA>
C24H40O6

> <MOLECULAR_WEIGHT>
424.5708

> <EXACT_MASS>
424.282489012

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_AVERAGE_POLARIZABILITY>
48.241573669147655

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(4R)-4-[(1S,2S,10S,11S,14R,15R)-3,5,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <ALOGPS_LOGP>
1.34

> <JCHEM_LOGP>
1.1788893836666658

> <ALOGPS_LOGS>
-2.99

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
14.503883946263052

> <JCHEM_PKA_STRONGEST_ACIDIC>
4.475011783419777

> <JCHEM_PKA_STRONGEST_BASIC>
-0.18794760054227921

> <JCHEM_POLAR_SURFACE_AREA>
118.22000000000001

> <JCHEM_REFRACTIVITY>
112.26119999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
4

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.39e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(4R)-4-[(1S,2S,10S,11S,14R,15R)-3,5,9,16-tetrahydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentanoic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
1,3,7,12-Tetrahydroxycholan-24-oic acid

> <CAS>
63266-89-7

$$$$