Mrv0541 02241209512D          

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M  END
> <DATABASE_ID>
CHEM034163

> <DATABASE_NAME>
chemdb

> <SMILES>
CC(C(CC1OC(=O)C(C)=C1)OC(C)=O)C1CCC2C3(C)CCC(OC4OC(CO)C(O)C(O)C4O)C(C)(C)C3CCC2(C)C11COC(=O)C1

> <INCHI_IDENTIFIER>
InChI=1S/C38H58O12/c1-19-14-22(48-33(19)45)15-24(47-21(3)40)20(2)23-8-9-27-36(6)12-11-28(50-34-32(44)31(43)30(42)25(17-39)49-34)35(4,5)26(36)10-13-37(27,7)38(23)16-29(41)46-18-38/h14,20,22-28,30-32,34,39,42-44H,8-13,15-18H2,1-7H3

> <INCHI_KEY>
QYJNHCJKVKCJTN-UHFFFAOYSA-N

> <FORMULA>
C38H58O12

> <MOLECULAR_WEIGHT>
706.8599

> <EXACT_MASS>
706.39282732

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
76.81066781072514

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-dodecahydro-2'H-spiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxo-2,5-dihydrofuran-2-yl)butan-2-yl acetate

> <ALOGPS_LOGP>
2.92

> <JCHEM_LOGP>
2.9880604529999983

> <ALOGPS_LOGS>
-4.77

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.175016980976558

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.207593596895737

> <JCHEM_PKA_STRONGEST_BASIC>
-2.9810835440417778

> <JCHEM_POLAR_SURFACE_AREA>
178.28

> <JCHEM_REFRACTIVITY>
178.61800000000005

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.19e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
3-(4'b,8',8',10'a-tetramethyl-5-oxo-7'-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-decahydrospiro[oxolane-3,1'-phenanthrene]-2'-yl)-1-(4-methyl-5-oxo-2H-furan-2-yl)butan-2-yl acetate

> <JCHEM_VEBER_RULE>
0

> <NAME>
Hovenidulcioside A2

> <CAS>
171499-80-2

$$$$