(Q104919893)

English

[(3S,6S)-2,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] 1H-pyrrole-2-carboxylate

chemical compound

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1 reference

[2,6-dihydroxy-2-methyl-6-(2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)heptan-3-yl] 1H-pyrrole-2-carboxylate

1 reference

based on heuristic

inferred from SMILES

mass

573.330167464 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3R,6R)-2,6-dihydroxy-2-methyl-6-[(2R,3R,5S,9S,10S,13R,14R,17R)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] 1H-pyrrole-2-carboxylate

1 reference

based on heuristic

inferred from InChI

chemical formula

C₃₂H₄₇NO₈

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canonical SMILES

O=C(OC(CCC(O)(C)C1CCC2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C)C(O)(C)C)C5=CC=CN5

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isomeric SMILES

CC(C)(O)[C@H](CC[C@](C)(O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4C[C@@H](O)[C@@H](O)C[C@]4(C)[C@H]3CC[C@]12C)OC(=O)c1ccc[nH]1

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found in taxon

Vitex canescens

1 reference

stated in

Ecdysteroids from Vitex canescens

Identifiers

InChI

InChI=1S/C32H47NO8/c1-28(2,38)26(41-27(37)21-7-6-14-33-21)10-12-31(5,39)25-9-13-32(40)19-15-22(34)20-16-23(35)24(36)17-29(20,3)18(19)8-11-30(25,32)4/h6-7,14-15,18,20,23-26,33,35-36,38-40H,8-13,16-17H2,1-5H3/t18-,20-,23+,24-,25-,26-,29+,30+,31-,32+/m0/s1

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InChIKey

AVXVGYYNQOOFRN-DHSBGKAXSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

AVXVGYYNQOOFRN-DHSBGKAXSA-N

(Q104919893)

[(3S,6S)-2,6-dihydroxy-2-methyl-6-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] 1H-pyrrole-2-carboxylate

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