(Q105349345)

English

(2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoic acid

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

2-(3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl)-3-hydroxy-6-methyl-5-methylideneheptanoic acid

1 reference

based on heuristic

inferred from SMILES

mass

500.350174636 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₁H₄₈O₅

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canonical SMILES

O=C(OC1CCC2(C)C3C(=CCC2C1C)C4CCC(C(C(=O)O)C(O)CC(=C)C(C)C)C4(C)CC3)C

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isomeric SMILES

C=C(C[C@H](O)[C@@H](C(=O)O)[C@H]1CC[C@H]2C3=CC[C@H]4[C@H](C)[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@@]21C)C(C)C

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found in taxon

Physalis sordida

1 reference

stated in

Labdanes and sucrose esters from Physalis sordida

Identifiers

InChI

InChI=1S/C31H48O5/c1-17(2)18(3)16-26(33)28(29(34)35)25-11-10-23-21-8-9-22-19(4)27(36-20(5)32)13-15-30(22,6)24(21)12-14-31(23,25)7/h8,17,19,22-28,33H,3,9-16H2,1-2,4-7H3,(H,34,35)/t19-,22-,23-,24-,25+,26-,27-,28-,30-,31-/m0/s1

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InChIKey

YJMLVTXMUFPNTN-KEFZKFPISA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

YJMLVTXMUFPNTN-KEFZKFPISA-N

1 reference

(Q105349345)

(2S,3S)-2-[(3S,4S,5S,9R,10S,13R,14R,17R)-3-acetyloxy-4,10,13-trimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-3-hydroxy-6-methyl-5-methylideneheptanoic acid

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