(Q104666912)

English

4-((1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-((2R,3R,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yloxy)-1,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one

chemical compound

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instance of

type of chemical entity

0 references

1 reference

1 reference

550.314183052 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

3-[(1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-[(2S,3S,4S,5S,6S)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-1,14-dihydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one

1 reference

1 reference

C₃₀H₄₆O₉

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canonical SMILES

O=C1OCC(=C1)C2CCC3(O)C4CCC5CC(OC6OC(C)C(O)C(OC)C6O)CC(O)C5(C)C4CCC23C

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isomeric SMILES

CO[C@@H]1[C@H](O)[C@H](C)O[C@@H](O[C@@H]2C[C@@H]3CC[C@@H]4[C@@H](CC[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]45O)[C@@]3(C)[C@H](O)C2)[C@@H]1O

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found in taxon

Acokanthera oblongifolia

1 reference

stated in

Complete1H and13C signal assignments of 5β-cardenolides isolated fromAcokanthera spectabilis Hook F.

Acokanthera schimperi

1 reference

stated in

Analysis of a Maasai arrow poison

Acokanthera oppositifolia

1 reference

stated in

Cardiac glycosides ofAcokanthera venenata

Identifiers

InChI

InChI=1S/C30H46O9/c1-15-24(33)26(36-4)25(34)27(38-15)39-18-12-17-5-6-21-20(29(17,3)22(31)13-18)7-9-28(2)19(8-10-30(21,28)35)16-11-23(32)37-14-16/h11,15,17-22,24-27,31,33-35H,5-10,12-14H2,1-4H3/t15-,17-,18+,19+,20+,21+,22+,24+,25+,26+,27-,28+,29-,30-/m0/s1

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InChIKey

DKYDBQQIQAPGMH-FBQTYHRVSA-N

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2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

DKYDBQQIQAPGMH-FBQTYHRVSA-N

1 reference

(Q104666912)

4-((1R,3R,5R,8R,9S,10S,13R,14S,17R)-3-((2R,3R,4R,5R,6S)-3,5-dihydroxy-4-methoxy-6-methyltetrahydro-2H-pyran-2-yloxy)-1,14-dihydroxy-10,13-dimethylhexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one

Statements

Identifiers

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