(Q105177117)

English

(1S,3aS,3bR,9aR,9bS,11aS)-1-[(1S)-1,2-dihydroxyethyl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,8H,9H,9bH,10H-cyclopenta[a]phenanthrene-7,11-dione

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

17-(1,2-dihydroxyethyl)-10,13-dimethyl-2,8,9,11,14,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-3,12-dione

1 reference

based on heuristic

inferred from SMILES

mass

344.198759376 dalton

1 reference

based on heuristic

inferred from SMILES

chemical formula

C₂₁H₂₈O₄

0 references

canonical SMILES

O=C1C=C2C=CC3C(CC(=O)C4(C)C(CCC34)C(O)CO)C2(C)CC1

0 references

isomeric SMILES

C[C@]12C(=O)C[C@H]3[C@@H](C=CC4=CC(=O)CC[C@@]43C)[C@@H]1CC[C@@H]2[C@H](O)CO

0 references

found in taxon

Nerium oleander

2 references

stated in

Bioactive pregnanes from Nerium oleander.

stated in

Bioactive pregnanes from Nerium oleander.

Identifiers

InChI

InChI=1S/C21H28O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(24)11-22)21(15,2)19(25)10-17(14)20/h3-4,9,14-18,22,24H,5-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,20-,21-/m0/s1

0 references

InChIKey

NCBLKWGLSQARQJ-BJSXQCTJSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

NCBLKWGLSQARQJ-BJSXQCTJSA-N

1 reference

1 reference

http://www.lipidmaps.org/rest/compound/lm_id/LM/all/download

retrieved

31 December 2022

InChIKey

NCBLKWGLSQARQJ-BJSXQCTJSA-N

based on heuristic

InChIKey match

(Q105177117)

(1S,3aS,3bR,9aR,9bS,11aS)-1-[(1S)-1,2-dihydroxyethyl]-9a,11a-dimethyl-1H,2H,3H,3aH,3bH,8H,9H,9bH,10H-cyclopenta[a]phenanthrene-7,11-dione

Statements

Identifiers

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