(Q105214663)

English

[(3S,5R,7S,8R,9R,10S,13S,14R,15R,17R)-7,15-diacetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxofuran-2-yl]-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

chemical compound

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type of chemical entity

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[7,15-Diacetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-(2-methyl-5-oxofuran-2-yl)-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

1 reference

1 reference

588.329833116 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₃H₄₈O₉

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canonical SMILES

O=C1OC(C=C1)(C)C2(O)CC(OC(=O)C)C3(C)C2CCC4C5(C)CCC(OC(=O)C)C(C)(C)C5CC(OC(=O)C)C43C

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isomeric SMILES

CC(=O)O[C@H]1CC[C@@]2(C)[C@@H](C[C@H](OC(C)=O)[C@]3(C)[C@@H]2CC[C@@H]2[C@@](O)([C@]4(C)C=CC(=O)O4)C[C@@H](OC(C)=O)[C@]23C)C1(C)C

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found in taxon

Cleome amblyocarpa

1 reference

stated in

Dammarane triterpenes from Cleome amblyocarpa

Identifiers

InChI

InChI=1S/C33H48O9/c1-18(34)39-24-12-14-29(6)21-10-11-22-32(9,31(21,8)25(40-19(2)35)16-23(29)28(24,4)5)26(41-20(3)36)17-33(22,38)30(7)15-13-27(37)42-30/h13,15,21-26,38H,10-12,14,16-17H2,1-9H3/t21-,22+,23+,24+,25+,26-,29-,30+,31+,32+,33-/m1/s1

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InChIKey

PTIIBLPSYSWNCJ-OCZNDGGWSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105214663)

[(3S,5R,7S,8R,9R,10S,13S,14R,15R,17R)-7,15-diacetyloxy-17-hydroxy-4,4,8,10,14-pentamethyl-17-[(2S)-2-methyl-5-oxofuran-2-yl]-1,2,3,5,6,7,9,11,12,13,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] acetate

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