(Q105204575)

English

(2R)-3-[(3S,5R,10S,13S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2H-furan-5-one

chemical compound

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Statements

instance of

type of chemical entity

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subclass of

3-[3-(3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl)oxy-10,13-dimethyl-2,3,4,5,6,7,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2H-furan-5-one

1 reference

based on heuristic

inferred from SMILES

mass

528.27231824 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₃₀H₄₀O₈

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canonical SMILES

O=C1OC(O)C(=C1)C2=CC=C3C4=C(CCC23C)C5(C)CCC(OC6OC(C)C(O)C(OC)C6O)CC5CC4

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isomeric SMILES

CO[C@H]1[C@@H](O)[C@@H](C)O[C@@H](O[C@H]2CC[C@]3(C)C4=C(CC[C@@H]3C2)C2=CC=C(C3=CC(=O)O[C@H]3O)[C@@]2(C)CC4)[C@@H]1O

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found in taxon

Nerium oleander

1 reference

stated in

Steroids from the roots of Nerium oleander

Identifiers

InChI

InChI=1S/C30H40O8/c1-15-24(32)26(35-4)25(33)28(36-15)37-17-9-11-29(2)16(13-17)5-6-18-20-7-8-21(19-14-23(31)38-27(19)34)30(20,3)12-10-22(18)29/h7-8,14-17,24-28,32-34H,5-6,9-13H2,1-4H3/t15-,16-,17+,24+,25-,26+,27-,28+,29+,30+/m1/s1

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InChIKey

PAKNXXANXAHILQ-JJODJBOCSA-N

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1 reference

17 September 2022

inferred from InChIKey

(Q105204575)

(2R)-3-[(3S,5R,10S,13S)-3-[(2R,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,5,6,7,11,12-octahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-hydroxy-2H-furan-5-one

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