Basic information
- CAS
15371-77-4- Standard SMILES
CC(C)(O)/C=C/CC(C)(O)C1C(O)CC2(C)C3CC=C4C(CC(=O)C(O)C4(C)C)C3(C)C(=O)CC12C- InChIKey
LTAMPOZNZZLEID-FMIVXFBMSA-N- Molecular formula
- C30H46O6
- Average molar mass
- 502.7 g/mol
- Monoisotopic mass
- 502.32943918
Overview
22-Deoxoisocucurbitacin D is a cucurbitacin.
Names & identifiers
- Preferred name
- 22-Deoxoisocucurbitacin D
- IUPAC
- 17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
Names & synonyms
22-Deoxoisocucurbitacin D17-[(E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione15371-77-4CHEBI:168010(10alpha,23E)-3alpha,16alpha,20,25-Tetrahydroxy-9beta-methyl-19-norlanosta-5,23-diene-2,11-dione14-[(4E)-2,6-dihydroxy-6-methylhept-4-en-2-yl]-5,13-dihydroxy-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^{2,7}.0^{11,15}]heptadec-7-ene-4,17-dione
Database identifiers
- CAS
15371-77-4- PubChem CID
- 5474792
- ChEBI
CHEBI:168010
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 4
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 1,020
Chemistry & industry
Pharmacology
Cellular LocationsExtracellular
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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