(3beta,20S)-Pregn-5-ene-3,20-diamine
Basic information
- CAS
12645-44-2- Standard SMILES
C[C@H](N)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](N)CC[C@]4(C)[C@H]3CC[C@]12C- InChIKey
XDELLWIDOQOKHV-YZXCLFAISA-N- Molecular formula
- C21H36N2
- Average molar mass
- 316.5 g/mol
- Monoisotopic mass
- 316.28784916
Overview
binds to DNA; RN given refers to parent cpd(3beta,20S)-isomer
Names & identifiers
- Preferred name
- (3beta,20S)-Pregn-5-ene-3,20-diamine
- IUPAC
- (3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine
- English name
- irehdiamine A
- Molecular formula
- C21H36N2
- Molecular weight
- 316.52
Names & synonyms
Irehdiamine A3614-57-1RefChem:905994pregn-5-ene-3 beta,20 alpha-diamine(3beta,20S)-pregn-5-ene-3,20-diamineIrehidamine A(3S,8S,9S,10R,13S,14S,17S)-17-[(1S)-1-aminoethyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-amine12645-44-2IrehdiaminePregn-5-ene-3beta,20alpha-diaminePregn-5-ene-3-beta,20-alpha-diamine(20S)-Pregn-5-ene-3beta,20-diamine
Show more names
(20S)-Pregn-5-ene-3β,20-diamine
Pregn-5-ene-3.beta.,20.alpha.-diaminePregn-5-ene-3,20-diamine, (3-beta,20S)-Pregn-5-ene-3,20-diamine, (3.beta.,20S)-Pregn-5-ene-3,20-diaminePregn-5-ene-3,20-diamine #DTXSID50925552XDELLWIDOQOKHV-YZXCLFAISA-N
Database identifiers
- CAS
12645-44-2、3614-57-1- PubChem CID
- 92198
Properties
Computed structural properties
- XLogP
- 4
- Topological polar surface area
- 52 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 1
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 512
Physicochemical properties
- Melting point
- 148 °C · 148°C
- Boiling point
- 445.93 °C · 445.93°C (rough estimate)
- Density
- 0.9405 · 0.9405 (rough estimate)
- refractive index
- 1.564 · 1.5640 (estimate)
- pka
- 10.639 · 10.639±0.29(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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