(Q104995372)

English

7-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)-1H,2H,3H,3bH,4H,7H,8H,9H,9aH,11H-cyclopenta[a]phenanthren-10-one

group of stereoisomers with the chemical formula C₄₂H₆₈O₁₃

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Statements

instance of

group of stereoisomers

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subclass of

cucurbitane triterpenoid

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inferred from

cucurbitane triterpenoid

mass

780.9831 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₂H₆₈O₁₃

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canonical SMILES

O=C1CC2(C)C(CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C13C)C(C)CCC=C(C)COC5OC(COC6OC(CO)C(O)C(O)C6O)C(O)C(O)C5O

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Identifiers

InChI

InChI=1S/C42H68O13/c1-21(19-52-37-36(51)34(49)32(47)27(55-37)20-53-38-35(50)33(48)31(46)26(18-43)54-38)9-8-10-22(2)23-15-16-40(5)28-13-11-24-25(12-14-29(44)39(24,3)4)42(28,7)30(45)17-41(23,40)6/h9,11,22-23,25-29,31-38,43-44,46-51H,8,10,12-20H2,1-7H3

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InChIKey

FHOKVOIILRHONR-UHFFFAOYSA-N

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CAS Registry Number

109985-90-2

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stated in

CAS (formerly Chemical Abstracts Service)

25 January 2022

2 references

inferred from InChIKey

matched by identifier from

InChIKey

FHOKVOIILRHONR-UHFFFAOYSA-N

1 reference

(Q104995372)

7-hydroxy-3a,6,6,9b,11a-pentamethyl-1-(6-methyl-7-{[3,4,5-trihydroxy-6-({[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}methyl)oxan-2-yl]oxy}hept-5-en-2-yl)-1H,2H,3H,3bH,4H,7H,8H,9H,9aH,11H-cyclopenta[a]phenanthren-10-one

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