(Q105301791)

English

(1S,3aS,5aR,5bR,7aR,9R,11aS,11bR,13aS,13bS)-9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

442.344695332 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₉H₄₆O₃

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canonical SMILES

O=C(O)C12CCC(C(=C)C)C2C3CCC4C(CCC5C(C)(C)C(O)CCC45C)C3(C)CC1

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isomeric SMILES

C=C(C)[C@H]1CC[C@]2(C(=O)O)CC[C@@]3(C)[C@@H](CC[C@@H]4[C@H]3CC[C@H]3C(C)(C)[C@H](O)CC[C@@]43C)[C@H]12

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found in taxon

Forsythia suspensa

1 reference

stated in

Studies on the Chinese Crude Drug "Forsythiae Fructus." I. On the Constituents of Forsythiae Fructus on the Market

Identifiers

InChI

InChI=1S/C29H46O3/c1-17(2)18-11-14-29(25(31)32)16-15-27(5)19-9-10-22-26(3,4)23(30)12-13-28(22,6)20(19)7-8-21(27)24(18)29/h18-24,30H,1,7-16H2,2-6H3,(H,31,32)/t18-,19-,20-,21+,22+,23-,24+,27-,28+,29+/m1/s1

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InChIKey

WCIMQPOTZUMZML-GIIWTAIESA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

WCIMQPOTZUMZML-GIIWTAIESA-N

(Q105301791)

(1S,3aS,5aR,5bR,7aR,9R,11aS,11bR,13aS,13bS)-9-hydroxy-5a,8,8,11a-tetramethyl-1-prop-1-en-2-yl-2,3,4,5,5b,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydro-1H-cyclopenta[a]chrysene-3a-carboxylic acid

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