Basic information
- CAS
39750-00-0- Standard SMILES
C[C@H]([C@H](O)CCC(C)(C)O)[C@H]1CC[C@@]2(O)C3=CC(=O)[C@@H]4CC(=O)[C@@H](O)C[C@]4(C)C3CC[C@]12C- InChIKey
GDSSFVCRVUQMRG-IIRLTRAJSA-N- Molecular formula
- C27H42O6
- Average molar mass
- 462.6 g/mol
- Monoisotopic mass
- 462.29813906
Overview
3-Dehydroecdysone group is a bile acid.
Names & identifiers
- Preferred name
- (2S,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
- IUPAC
- (2S,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione
Names & synonyms
(2S,5R,10R,13R,14S,17R)-17-[(2S,3R)-3,6-dihydroxy-6-methylheptan-2-yl]-2,14-dihydroxy-10,13-dimethyl-1,2,4,5,9,11,12,15,16,17-decahydrocyclopenta[a]phenanthrene-3,6-dione3-dehydroecdysone groupDTXSID50960342CHEBI:182760C025132,14,22,25-Tetrahydroxycholest-7-ene-3,6-dione(2beta,5beta,22R)-2,14,22,25-Tetrahydroxycholest-7-ene-3,6-dione(9xi,22R)-2beta,14,22,25-Tetrahydroxy-5beta-cholest-7-ene-3,6-dione
Database identifiers
- CAS
39750-00-0- PubChem CID
- 439743
- DTXSID
DTXSID50960342- ChEBI
CHEBI:182760
Properties
Computed structural properties
- XLogP
- 1.7
- Topological polar surface area
- 115 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 863
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…