(Q105263177)

English

[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

chemical compound

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Statements

instance of

type of chemical entity

0 references

subclass of

3a-hydroxy-9a,11a-dimethyl-1-(5-oxo-2H-furan-3-yl)-7-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}-tetradecahydrocyclopenta[a]phenanthren-2-yl acetate

1 reference

based on heuristic

inferred from SMILES

mass

594.304012292 dalton

1 reference

based on heuristic

inferred from SMILES

stereoisomer of

[(3S,5R,8R,9S,10S,13R,14S,16S,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

2 references

based on heuristic

inferred from InChIKey

based on heuristic

inferred from InChI

chemical formula

C₃₁H₄₆O₁₁

0 references

canonical SMILES

O=C1OCC(=C1)C2C(OC(=O)C)CC3(O)C4CCC5CC(OC6OC(CO)C(O)C(O)C6O)CCC5(C)C4CCC23C

0 references

isomeric SMILES

CC(=O)O[C@@H]1C[C@]2(O)[C@@H]3CC[C@@H]4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]2(C)[C@H]1C1=CC(=O)OC1

0 references

found in taxon

Adenium obesum

1 reference

stated in

Cardiac glycosides and pregnanes from Adenium obesum (studies on the constituents of Adenium. I)

Identifiers

InChI

InChI=1S/C31H46O11/c1-15(33)40-21-12-31(38)20-5-4-17-11-18(41-28-27(37)26(36)25(35)22(13-32)42-28)6-8-29(17,2)19(20)7-9-30(31,3)24(21)16-10-23(34)39-14-16/h10,17-22,24-28,32,35-38H,4-9,11-14H2,1-3H3/t17-,18+,19+,20-,21-,22-,24+,25-,26+,27-,28-,29+,30-,31+/m1/s1

0 references

InChIKey

SXKRANMZCBZUAS-WCKCINRWSA-N

0 references

2 references

17 September 2022

inferred from InChIKey

matched by identifier from

InChIKey

SXKRANMZCBZUAS-WCKCINRWSA-N

(Q105263177)

[(3S,5R,8R,9S,10S,13R,14S,16R,17R)-14-hydroxy-10,13-dimethyl-17-(5-oxo-2H-furan-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-16-yl] acetate

Statements

Identifiers

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