Mrv0541 05061312372D          

 37 40  0  0  0  0            999 V2000
   -2.0065    2.0034    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0795   -0.7625    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3772   -0.5841    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4587   -1.1144    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9520    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0145    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020    1.1270    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0125   -2.4846    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425    0.9428    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2312    2.2856    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5275   -1.3756    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -1.7309    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9355   -1.0164    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5395    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6256   -3.0366    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1685   -1.8171    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6020   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1270   -0.3020    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1105    0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0880    3.0980    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7825   -2.1602    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3480   -0.3020    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5393   -3.8571    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7425   -0.1178    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5993    1.7553    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7205   -1.2041    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3400   -2.6241    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
 10  7  1  0  0  0  0
 11  7  1  0  0  0  0
 12  8  1  0  0  0  0
 13  9  1  0  0  0  0
 17  1  1  0  0  0  0
 18  2  1  0  0  0  0
 19 14  2  0  0  0  0
 20 15  1  0  0  0  0
 20 19  1  0  0  0  0
 21  8  1  0  0  0  0
 22  9  1  0  0  0  0
 23 15  1  0  0  0  0
 24 14  1  0  0  0  0
 25 19  1  0  0  0  0
 26  3  1  0  0  0  0
 26  4  1  0  0  0  0
 26 10  1  0  0  0  0
 26 21  1  0  0  0  0
 27  5  1  0  0  0  0
 27 11  1  0  0  0  0
 27 21  1  0  0  0  0
 27 22  1  0  0  0  0
 28  6  1  0  0  0  0
 28 12  1  0  0  0  0
 28 22  1  0  0  0  0
 28 23  1  0  0  0  0
 29 13  1  0  0  0  0
 29 16  1  0  0  0  0
 29 23  1  0  0  0  0
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 32 20  1  0  0  0  0
 33 24  2  0  0  0  0
 34 29  1  0  0  0  0
 35 16  1  0  0  0  0
 35 17  1  0  0  0  0
 36 18  1  0  0  0  0
 36 25  1  0  0  0  0
 37 24  1  0  0  0  0
 37 25  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM034479

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(=O)OCC1(O)CCC2C(C)(CCC3C(C)(C)CCCC23C)C1CC(O)C1=CC(=O)OC1OC(C)=O

> <INCHI_IDENTIFIER>
InChI=1S/C29H44O8/c1-17(30)35-16-29(34)13-9-22-27(5)11-7-10-26(3,4)21(27)8-12-28(22,6)23(29)15-20(32)19-14-24(33)37-25(19)36-18(2)31/h14,20-23,25,32,34H,7-13,15-16H2,1-6H3

> <INCHI_KEY>
CQEKWFACITVTKT-UHFFFAOYSA-N

> <FORMULA>
C29H44O8

> <MOLECULAR_WEIGHT>
520.6549

> <EXACT_MASS>
520.303618384

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_AVERAGE_POLARIZABILITY>
57.15112851185809

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
(1-{2-[2-(acetyloxy)-5-oxo-2,5-dihydrofuran-3-yl]-2-hydroxyethyl}-2-hydroxy-4b,8,8,10a-tetramethyl-tetradecahydrophenanthren-2-yl)methyl acetate

> <ALOGPS_LOGP>
3.41

> <JCHEM_LOGP>
3.6688594569999986

> <ALOGPS_LOGS>
-5.27

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
13.720125120075181

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.9014916737699776

> <JCHEM_PKA_STRONGEST_BASIC>
-3.064093788207952

> <JCHEM_POLAR_SURFACE_AREA>
119.36000000000001

> <JCHEM_REFRACTIVITY>
135.47249999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
2.80e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
(1-{2-[2-(acetyloxy)-5-oxo-2H-furan-3-yl]-2-hydroxyethyl}-2-hydroxy-4b,8,8,10a-tetramethyl-decahydrophenanthren-2-yl)methyl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
24,25-Diacetylvulgaroside

> <CAS>
172616-87-4

$$$$