(Q104395914)

English

[(3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate

group of stereoisomers with the chemical formula C₄₆H₈₀O₂

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Statements

instance of

group of stereoisomers

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1 reference

664.6158318 dalton

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based on heuristic

inferred from SMILES

chemical formula

C₄₆H₈₀O₂

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canonical SMILES

O=C(OC1CCC2(C)C(CCC3(C)C2CCC4C5C(C(=C)C)CCC5(C)CCC43C)C1(C)C)CCCCCCCCCCCCCCC

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isomeric SMILES

C=C(C)C1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(OC(=O)CCCCCCCCCCCCCCC)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12

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found in taxon

Viburnum urceolatum

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stated in

Constituents of the leaves of Macaranga tanarius

Cyanthillium cinereum

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stated in

Chemical constituents from Vernonia bockiana

Balanophora indica

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stated in

Triterpene constituents from Euphorbia supina

Montanoa karwinskii

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stated in

Sesquiterpene lactones and a seco-caryophyllene derivative from Montanoa karwinskii

Identifiers

InChI

InChI=1S/C46H80O2/c1-10-11-12-13-14-15-16-17-18-19-20-21-22-23-40(47)48-39-28-30-44(7)37(42(39,4)5)27-31-46(9)38(44)25-24-36-41-35(34(2)3)26-29-43(41,6)32-33-45(36,46)8/h35-39,41H,2,10-33H2,1,3-9H3/t35?,36-,37+,38-,39?,41-,43-,44+,45-,46-/m1/s1

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InChIKey

BWXDHBQGBNPJMN-KSVFYOPJSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q104395914)

[(3aR,5aR,5bR,7aR,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a-hexamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-9-yl] hexadecanoate

Statements

Identifiers

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