Erythrophleguine
Basic information
- CAS
4829-28-1- Standard SMILES
COC(=O)[C@@]1(C)CCC[C@@]2(C)[C@H]1[C@@H](O)C(=O)[C@H]1[C@@H](C)/C(=C/C(=O)OCCN(C)C)CC[C@@H]12- InChIKey
DFDLSTQZQLKKOB-KQYSUTHUSA-N- Molecular formula
- C25H39NO6
- Average molar mass
- 449.6 g/mol
- Monoisotopic mass
- 449.27773796
Overview
Erythrophleguine is a diterpenoid.
Names & identifiers
- Preferred name
- Erythrophleguine
- IUPAC
- methyl (1S,4aR,4bS,7E,8R,8aS,10R,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-10-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylate
- English name
- Erythrophleguine
- Molecular formula
- C25H39NO6
- Molecular weight
- 449.58
Names & synonyms
Erythrophleguine4829-28-1methyl (1S,4aR,4bS,7E,8R,8aS,10R,10aR)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-10-hydroxy-1,4a,8-trimethyl-9-oxo-2,3,4,4b,5,6,8,8a,10,10a-decahydrophenanthrene-1-carboxylateC08682CHEBI:4848CHEMBL4077738DTXSID00415099Q27106504Methyl (13E)-13-{2-[2-(dimethylamino)ethoxy]-2-oxoethylidene}-6alpha-hydroxy-14alpha-methyl-7-oxopodocarpan-16-oateErythrophlequin(1S,4bα,7E,8aβ,10aα)-7-[2-[2-(Dimethylamino)ethoxy]-2-oxoethylidene]tetradecahydro-10α-hydroxy-1,4aβ,8α-trimethyl-9-oxo-1β-phenanthrenecarboxylic acid methyl ester1-Phenanthrenecarboxylic acid, 7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]tetradecahydro-10-hydroxy-1,4a,8-trimethyl-9-oxo-, methyl ester, (1S,4aR,4bS,7E,8R,8aS,10R,10aR)-
Database identifiers
- CAS
4829-28-1- PubChem CID
- 5281271
- DTXSID
DTXSID00415099- ChEMBL
CHEMBL4077738- ChEBI
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 93.1 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 7
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 791
Physicochemical properties
- Melting point
- 77 · 77-78 °C
- Boiling point
- 554.7 · 554.7±50.0 °C(Predicted)
- Density
- 1.156 · 1.156±0.06 g/cm3(Predicted)
- pka
- 12.49 · 12.49±0.70(Predicted)
Chemistry & industry
Additional notes
DefinitionChEBI: Erythrophleguine is a diterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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