(Q105227025)

English

[(2S)-2-[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propyl] acetate

chemical compound

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instance of

type of chemical entity

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subclass of

2-(5a,5b,8,8,11a,13b-Hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl)propyl acetate

1 reference

based on heuristic

inferred from SMILES

mass

470.412380968 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

Acetic acid [(22R)-A'-neogammaceran]-29-yl ester

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

[(2S)-2-[(3S,3aS,5aR,5bR,7aS,11aS,11bR,13aR,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propyl] acetate

1 reference

based on heuristic

inferred from InChI

(22S)-moretan-29-ol acetate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₂H₅₄O₂

0 references

canonical SMILES

O=C(OCC(C)C1CCC2(C)C1CCC3(C)C2CCC4C5(C)CCCC(C)(C)C5CCC43C)C

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isomeric SMILES

CC(=O)OC[C@@H](C)[C@H]1CC[C@]2(C)[C@@H]3CC[C@@H]4[C@@]5(C)CCCC(C)(C)[C@@H]5CC[C@@]4(C)[C@]3(C)CC[C@H]12

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found in taxon

Polypodium fauriei

1 reference

stated in

Fern constituents: Triterpenoids isolated from Polypodium vulgare, P. fauriei and P. virginianum

Polypodium virginianum

1 reference

stated in

Fern constituents: Triterpenoids isolated from Polypodium vulgare, P. fauriei and P. virginianum

Polypodium vulgare

1 reference

stated in

Fern constituents: Triterpenoids isolated from Polypodium vulgare, P. fauriei and P. virginianum

Identifiers

InChI

InChI=1S/C32H54O2/c1-21(20-34-22(2)33)23-12-17-29(5)24(23)13-18-31(7)26(29)10-11-27-30(6)16-9-15-28(3,4)25(30)14-19-32(27,31)8/h21,23-27H,9-20H2,1-8H3/t21-,23-,24-,25+,26+,27-,29+,30+,31-,32-/m1/s1

0 references

InChIKey

QSIMBUYUBYRBSU-QIIBXGQTSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

QSIMBUYUBYRBSU-QIIBXGQTSA-N

(Q105227025)

[(2S)-2-[(3S,3aR,5aR,5bR,7aS,11aS,11bR,13aS,13bS)-5a,5b,8,8,11a,13b-hexamethyl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysen-3-yl]propyl] acetate

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