(Q105215501)

English

(1R,4R,5S,9R,10S,13S,14R)-14-[(S)-[(1S)-1-[(3S,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethoxy]-hydroxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

chemical compound

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instance of

type of chemical entity

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subclass of

14-[[1-(3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl)-2-hydroxyethoxy]-hydroxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

1 reference

based on heuristic

inferred from SMILES

mass

642.485939832 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₄₀H₆₆O₆

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canonical SMILES

O=C(O)C1(C)CCCC2(C)C1CCC34CC(CCC32)C(C4)C(O)OC(CO)C5(OC6(C)CCC7C(C)(C)CCCC7(C)C6CC5)C

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isomeric SMILES

CC1(C)CCC[C@@]2(C)[C@@H]3CC[C@@](C)([C@H](CO)O[C@H](O)[C@@H]4C[C@]56CC[C@H]7[C@@](C)(C(=O)O)CCC[C@]7(C)[C@H]5CC[C@H]4C6)O[C@@]3(C)CC[C@H]12

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found in taxon

Xenophyllum ciliolatum

1 reference

stated in

Constituents of Werneria ciliolata and their in vitro anti-HIV activity.

Identifiers

InChI

InChI=1S/C40H66O6/c1-34(2)15-8-16-35(3)27(34)12-19-38(6)29(35)13-20-39(7,46-38)31(24-41)45-32(42)26-23-40-21-14-28-36(4,30(40)11-10-25(26)22-40)17-9-18-37(28,5)33(43)44/h25-32,41-42H,8-24H2,1-7H3,(H,43,44)/t25-,26+,27+,28+,29-,30+,31-,32-,35+,36-,37-,38-,39-,40+/m0/s1

0 references

InChIKey

PVLOUGYIKGYSGF-ONJXFMAESA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

PVLOUGYIKGYSGF-ONJXFMAESA-N

(Q105215501)

(1R,4R,5S,9R,10S,13S,14R)-14-[(S)-[(1S)-1-[(3S,4aS,6aR,10aR,10bS)-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-3-yl]-2-hydroxyethoxy]-hydroxymethyl]-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

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Identifiers

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