Mrv0541 05061308492D          

 60 65  0  0  0  0            999 V2000
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M  END
> <DATABASE_ID>
FDB014786

> <DATABASE_NAME>
foodb

> <SMILES>
COC1C=C2C(CCC(OC3OCC(OC(C)=O)C(O)C3O)C2(C)C)C2(C)CCC3(C)C(C(C)CCC=C(C)C)C(CC3(C)C12)OC1OC(COC(C)=O)C(O)C(O)C1O

> <INCHI_IDENTIFIER>
InChI=1S/C46H74O14/c1-23(2)13-12-14-24(3)34-30(58-42-39(53)37(51)35(49)32(59-42)21-55-25(4)47)20-46(10)40-29(54-11)19-28-27(44(40,8)17-18-45(34,46)9)15-16-33(43(28,6)7)60-41-38(52)36(50)31(22-56-41)57-26(5)48/h13,19,24,27,29-42,49-53H,12,14-18,20-22H2,1-11H3

> <INCHI_KEY>
AMBFYXVSRGPNHQ-UHFFFAOYSA-N

> <FORMULA>
C46H74O14

> <MOLECULAR_WEIGHT>
851.0714

> <EXACT_MASS>
850.507857076

> <JCHEM_ACCEPTOR_COUNT>
12

> <JCHEM_AVERAGE_POLARIZABILITY>
94.36776126933805

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <ALOGPS_LOGP>
4.34

> <JCHEM_LOGP>
3.9027491866666644

> <ALOGPS_LOGS>
-4.86

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
6

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
12.490480791314184

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.94147324666991

> <JCHEM_PKA_STRONGEST_BASIC>
-3.6490850032562943

> <JCHEM_POLAR_SURFACE_AREA>
199.89999999999995

> <JCHEM_REFRACTIVITY>
219.76059999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
14

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
1.17e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
{6-[(5-{[5-(acetyloxy)-3,4-dihydroxyoxan-2-yl]oxy}-9-methoxy-1,6,6,11,15-pentamethyl-14-(6-methylhept-5-en-2-yl)tetracyclo[8.7.0.0²,⁷.0¹¹,¹⁵]heptadec-7-en-13-yl)oxy]-3,4,5-trihydroxyoxan-2-yl}methyl acetate

> <JCHEM_VEBER_RULE>
0

> <FOODB_ID>
FDB014786

> <GENERIC_NAME>
Hebevinoside V

$$$$