(Q105301884)

English

(1S,4S,5S,8R,9R,13S,16S,19R)-19-methoxy-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol

group of stereoisomers with the chemical formula C₃₁H₄₈O₃

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instance of

group of stereoisomers

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subclass of

cucurbitane triterpenoid

1 reference

inferred from

cucurbitane triterpenoid

mass

468.360345396 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₈O₃

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canonical SMILES

OC1CCC2C3(OC(OC)C42CCC5(C)C(CCC5(C)C4C=C3)C(C)CC=CC(=C)C)C1(C)C

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isomeric SMILES

C=C(C)/C=C/C[C@@H](C)[C@H]1CC[C@@]2(C)[C@@H]3C=C[C@]45O[C@@H](OC)C3(CC[C@]12C)[C@@H]4CC[C@H](O)C5(C)C

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Identifiers

InChI

InChI=1S/C31H48O3/c1-20(2)10-9-11-21(3)22-14-16-29(7)23-15-17-31-24(12-13-25(32)27(31,4)5)30(23,26(33-8)34-31)19-18-28(22,29)6/h9-10,15,17,21-26,32H,1,11-14,16,18-19H2,2-8H3/b10-9+/t21-,22-,23+,24+,25+,26-,28-,29+,30?,31+/m1/s1

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InChIKey

WCMMZXFPTXDTOT-GANSCXEWSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WCMMZXFPTXDTOT-GANSCXEWSA-N

(Q105301884)

(1S,4S,5S,8R,9R,13S,16S,19R)-19-methoxy-5,9,17,17-tetramethyl-8-[(2R,4E)-6-methylhepta-4,6-dien-2-yl]-18-oxapentacyclo[10.5.2.01,13.04,12.05,9]nonadec-2-en-16-ol

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Identifiers

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