(Q104401767)

English

(4R)-4-[[(1S,4aS,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid

group of stereoisomers with the chemical formula C₂₃H₃₆O₈

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Statements

instance of

group of stereoisomers

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subclass of

drimane sesquiterpenoid

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inferred from

drimane sesquiterpenoid

mass

440.2410181119999 dalton

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based on heuristic

inferred from isomeric SMILES

chemical formula

C₂₃H₃₆O₈

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canonical SMILES

O=C(O)CC(C(=O)OC)C(OCC1C(=C)CCC2C(C)(CO)CCCC12C)C(=O)OC

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isomeric SMILES

C=C1CC[C@@H]2C(C)(CO)CCC[C@@]2(C)[C@H]1CO[C@@H](C(=O)OC)C(CC(=O)O)C(=O)OC

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Identifiers

InChI

InChI=1S/C23H36O8/c1-14-7-8-17-22(2,13-24)9-6-10-23(17,3)16(14)12-31-19(21(28)30-5)15(11-18(25)26)20(27)29-4/h15-17,19,24H,1,6-13H2,2-5H3,(H,25,26)/t15?,16-,17+,19+,22?,23-/m0/s1

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InChIKey

FCYLLGSBJNTSAP-QDVVAAIESA-N

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1 reference

26 December 2021

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(Q104401767)

(4R)-4-[[(1S,4aS,8aR)-5-(hydroxymethyl)-5,8a-dimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]methoxy]-5-methoxy-3-methoxycarbonyl-5-oxopentanoic acid

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