[(3S,5S,10R,13R,14S,17R)-5,14-Dihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate

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CAS
100991-83-1
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Purity
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Catalog Number

ACM100991831

Product Name

[(3S,5S,10R,13R,14S,17R)-5,14-Dihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetate

Structure

CAS

100991-83-1

Category

Heterocyclic Organic Compound

Synonyms

Hellebrigeninmonoacetat, Hellebrigenol-3-monoacetate, Hellebrigeninmonoacetat [German], BRN 0062469, CID58136, LS-45304, 4-18-00-03150 (Beilstein Handbook Reference), 3-beta,5,14,19-Tetrahydroxy-5-beta-bufa-20,22-dienolide 3-acetate, 5-beta-BUFA-20,22-DIENOLIDE, 3-beta,5,14,19-TETRAHYDROXY-, 3-ACETATE, 100991-83-1

IUPAC Name

[(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate

Molecular Weight

460.56 g/mol

Molecular Formula

C₂₆H₃₆O₇

Canonical SMILES

CC(=O)OC1CCC2(C3CCC4(C(CCC4(C3CCC2(C1)O)O)C5=COC(=O)C=C5)C)CO

InChI Key

GBSYMBLHPNJBLH-PTGWYJJLSA-N

Boiling Point

628.1ºC at 760mmHg

Flash Point

208.9ºC