Mrv0541 02231220542D          

 36 39  0  0  1  0            999 V2000
   17.5054   -9.0783    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.3565  -10.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8034   -9.4771    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4013   -7.8521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1464   -8.6367    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.8493   -7.2390    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9284  -10.7019    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.4435  -11.3693    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865  -11.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8010  -11.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.8010  -12.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -12.7644    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -10.2894    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.9112   -6.2829    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.5522   -5.8413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.6985   -9.2498    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   16.1043   -6.4544    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5154  -12.3519    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.0865  -12.3519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   16.4435  -10.0344    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   15.6589  -11.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.2300  -11.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   14.9444  -12.3519    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9444   -9.8769    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   14.9444  -11.5269    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.5154  -11.5269    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   15.6589  -10.2894    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   17.1662   -5.4982    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   11.3721  -12.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.6589  -12.7644    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.9444   -9.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8683   -3.8915    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.6420   -4.9956    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   14.7031   -3.8305    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.8072   -5.0566    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   15.2551   -4.4435    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
  1 16  1  0  0  0  0
 26  2  1  1  0  0  0
 27  3  1  1  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 20  1  0  0  0  0
  7  8  1  0  0  0  0
  8 21  1  0  0  0  0
  9 10  1  0  0  0  0
  9 19  1  0  0  0  0
 10 26  1  0  0  0  0
 11 19  1  0  0  0  0
 11 18  1  0  0  0  0
 12 18  1  0  0  0  0
 12 23  1  0  0  0  0
 13 22  1  0  0  0  0
 13 24  1  0  0  0  0
 14 17  1  0  0  0  0
 14 28  1  0  0  0  0
 15 17  1  0  0  0  0
 15 35  1  0  0  0  0
 16 20  1  0  0  0  0
 18 26  1  0  0  0  0
 19 29  1  6  0  0  0
 20 27  1  0  0  0  0
 21 25  1  0  0  0  0
 21 27  1  0  0  0  0
 22 25  1  0  0  0  0
 22 26  1  0  0  0  0
 23 25  1  0  0  0  0
 23 30  1  6  0  0  0
 24 31  1  1  0  0  0
 24 27  1  0  0  0  0
 32 36  1  0  0  0  0
 33 36  2  0  0  0  0
 34 36  2  0  0  0  0
 35 36  1  0  0  0  0
M  END
> <DATABASE_ID>
BMDB0006888

> <DATABASE_NAME>
bmdb

> <SMILES>
CC(CCCC(CO)COS(O)(=O)=O)C1CCC2C3[C@H](O)CC4C[C@H](O)CC[C@]4(C)C3C[C@@H](O)[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C27H48O8S/c1-16(5-4-6-17(14-28)15-35-36(32,33)34)20-7-8-21-25-22(13-24(31)27(20,21)3)26(2)10-9-19(29)11-18(26)12-23(25)30/h16-25,28-31H,4-15H2,1-3H3,(H,32,33,34)/t16?,17?,18?,19-,20?,21?,22?,23-,24-,25?,26+,27-/m1/s1

> <INCHI_KEY>
KAOLEMQCYWHOJQ-UQACNIHJSA-N

> <FORMULA>
C27H48O8S

> <MOLECULAR_WEIGHT>
532.73

> <EXACT_MASS>
532.306989202

> <JCHEM_ACCEPTOR_COUNT>
7

> <JCHEM_AVERAGE_POLARIZABILITY>
59.39218434185373

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(3-hydroxy-2-{4-[(2S,5R,9R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentyl}propoxy)sulfonic acid

> <ALOGPS_LOGP>
0.77

> <JCHEM_LOGP>
0.6316805351820279

> <ALOGPS_LOGS>
-3.98

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
15.397308745750092

> <JCHEM_PKA_STRONGEST_ACIDIC>
-1.7771056690233298

> <JCHEM_PKA_STRONGEST_BASIC>
-0.13939311435437662

> <JCHEM_POLAR_SURFACE_AREA>
144.51999999999998

> <JCHEM_REFRACTIVITY>
136.54789999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
5.57e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-hydroxy-2-{4-[(2S,5R,9R,15R,16R)-5,9,16-trihydroxy-2,15-dimethyltetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadecan-14-yl]pentyl}propoxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <BMDB_ID>
BMDB0006888

> <GENERIC_NAME>
5b-Cyprinol sulfate

> <SYNONYMS>
5b-Cyprinosulfate; 5beta-Cyprinol sulfate; 5beta-Cyprinolsulfate

$$$$