[(1S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate

HCID 11640663

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Basic information

CAS: 81826-81-5
Standard SMILES: C=C[C@@]1(C)CC(=O)[C@@]23OC(=O)O[C@H]4CCC(C)(C)[C@H]([C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1)[C@]43C
InChIKey: BYJALTOVRIVOOH-HVNRUFHFSA-N
Molecular formula: C23H32O8
Average molar mass: 436.5 g/mol
Monoisotopic mass: 436.20971797

Names & identifiers

Preferred name: [(1S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate
IUPAC: [(1S,5S,9S,10S,11S,12R,14R,17R)-14-ethenyl-10-hydroxy-8,8,12,14,17-pentamethyl-3,16-dioxo-2,4,13-trioxatetracyclo[7.7.1.01,12.05,17]heptadecan-11-yl] acetate

Names & synonyms

81826-81-5SCHEMBL13415430DTXSID701099223(2R,4aS,7aS,10aS,10bR,11S,12S,12aR)-12-(Acetyloxy)-2-ethenyldecahydro-11-hydroxy-2,10,10,10b,12a-pentamethyl-4H,8H-pyrano[3a(2),2a(2):1,2]naphtho[1,8-de][1,3]dioxin-4,6-dione

Database identifiers

CAS: 81826-81-5
PubChem CID: 11640663
DTXSID: DTXSID701099223
EC Number: 926-659-2

Properties

Computed structural properties

XLogP: 2.4
Topological polar surface area: 108 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 3
Heavy atoms: 31
Formal charge: 0
Complexity: 866

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