Diacetyl-2,16 cucurbitacine (E)

HCID 6445271

Notes Reactions

Substructure search Find similar structures

Basic information

CAS: 26321-61-9
Standard SMILES: CC(=O)OC1=C[C@@H]2C(=CC[C@@H]3[C@@]2(C)C(=O)C[C@]2(C)[C@@H]([C@@](C)(O)C(=O)/C=C/C(C)(C)OC(C)=O)[C@H](OC(C)=O)C[C@@]32C)C(C)(C)C1=O
InChIKey: QIEJMVVHVJMCHQ-PKSWVVKOSA-N
Molecular formula: C36H48O10
Average molar mass: 640.8 g/mol
Monoisotopic mass: 640.32474772

Names & identifiers

Preferred name: Diacetyl-2,16 cucurbitacine (E)
IUPAC: [(8S,9R,10R,13R,14S,16R,17R)-2-acetyloxy-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-8,10,12,15,16,17-hexahydro-7H-cyclopenta[a]phenanthren-16-yl] acetate
English name: (10α,23E)-2,16α,25-Triacetoxy-20-hydroxy-9β-methyl-19-norlanosta-1,5,23-triene-3,11,22-trione
Molecular formula: C36H48O10
Molecular weight: 640.76

Names & synonyms

Diacetyl-2,16 cucurbitacine (E)26321-61-9RefChem:1083262BRN 319331519-Nor-9-beta,10-alpha-lanosta-1,5,23-triene-3,11,22-trione, 9-methyl-2,16-alpha,20,25-tetrahydroxy-, 2,16-alpha,25-triacetate3-08-00-04378 (Beilstein Handbook Reference)Diacetyl-2,16 cucurbitacine E(10α,23E)-2,16α,25-Triacetoxy-20-hydroxy-9β-methyl-19-norlanosta-1,5,23-triene-3,11,22-trione19-Norlanosta-1,5,23-triene-3,11,22-trione, 2,16,25-tris(acetyloxy)-20-hydroxy-9-methyl-, (9β,10α,16α,23E)- (9CI)

Database identifiers

CAS: 26321-61-9
PubChem CID: 6445271
Nikkaji: J42.499D

Properties

Computed structural properties

XLogP: 3.4
Topological polar surface area: 150 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 10
Heavy atoms: 46
Formal charge: 0
Complexity: 1,500

Related reactions

0 records

New reaction record

No reaction records under the current filter.

Compound notes

Loading…