Digalogenin
Basic information
- CAS
6877-35-6- Standard SMILES
C[C@@H]1CC[C@@]2(OC1)O[C@H]1[C@@H](O)[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]3(C)[C@H]1[C@@H]2C- InChIKey
DTLPXUYYRJZGLM-VCUHZSQTSA-N- Molecular formula
- C27H44O4
- Average molar mass
- 432.6 g/mol
- Monoisotopic mass
- 432.32395988
Overview
Digalogenin is a triterpenoid.
Names & identifiers
- Preferred name
- Digalogenin
- IUPAC
- (1R,2S,3S,4R,5'R,6R,7S,8R,9S,12S,13S,16S,18S)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-3,16-diol
- English name
- (25R)-5α-Spirostane-3β,15β-diol
- Molecular formula
- C27H44O4
- Molecular weight
- 432.64
Names & synonyms
DigalogeninDigalogenineDigalogenin [MI]UNII-YPX2I5J00SYPX2I5J00S6877-35-6Spirostan-3,15-diol, (3beta,5alpha,15beta,25R)-(25R)-5alpha-spirostan-3beta,15beta-diolSpirostan-3,15-diol, (3.beta.,5.alpha.,15.beta.,25R)-5.alpha.-Spirostan-3.beta.,15.beta.-diol, (25R)-RefChem:133618Spiro(8H-naphth(2',1':4,5)indeno(2,1-b)furan-8,2'-(2H)pyran), spirostan-3,15-diol deriv.
Show more names
(25R)-5α-Spirostane-3β,15β-diolSpirostan-3,15-diol, (3β,5α,15β,25R)-
Spiro[8H-naphth[2',1':4,5]indeno[2,1-b]furan-8,2'-[2H]pyran], spirostan-3,15-diol deriv.5alpha-Spirostan-3beta,15beta-diol, (25R)-DTLPXUYYRJZGLM-UHFFFAOYSA-N(3beta,5alpha,15beta,25R)-Spirostan-3,15-diolSCHEMBL4295547CHEBI:187109DTXSID801024417LMST01080016
Database identifiers
- CAS
6877-35-6
Properties
Computed structural properties
- XLogP
- 5.5
- Topological polar surface area
- 58.9 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 0
- Heavy atoms
- 31
- Formal charge
- 0
- Complexity
- 726
Experimental & physicochemical properties
LipidsLipids -> Sterol Lipids [ST] -> Sterols [ST01] -> Spirostanols and derivatives [ST0108]
Physicochemical properties
- Melting point
- 218.5 · 218.5-220.5°
- alpha
- 21 · D21 -75° (CHCl3)
- Boiling point
- 554.3 · 554.3±50.0 °C(Predicted)
- Density
- 1.16 · 1.16±0.1 g/cm3(Predicted)
- pka
- 14.18 · 14.18±0.70(Predicted)
- FDA UNII
- 2 I5J00S · YPX2I5J00S
Chemistry & industry
Additional notes
DefinitionChEBI: Digalogenin is a triterpenoid.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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