Bryogenin
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Basic information
- CAS
2361-10-6- Standard SMILES
CC(C)C(=O)CCC(C)C1CCC2(C)C3CC=C4C(CCC(O)C4(C)C)C3(C)C(=O)CC12C- InChIKey
UXWMVLUBEZJJDG-UHFFFAOYSA-N- Molecular formula
- C30H48O3
- Average molar mass
- 456.7 g/mol
- Monoisotopic mass
- 456.36034539
Names & identifiers
- Preferred name
- Bryogenin
- IUPAC
- 3-hydroxy-4,4,9,13,14-pentamethyl-17-(6-methyl-5-oxoheptan-2-yl)-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one
- English name
- (9β,10α)-3β-Hydroxy-9-methyl-19-norlanost-5-ene-11,24-dione
- Molecular formula
- C30H48O3
- Molecular weight
- 456.70032
Names & synonyms
BryogeninDTXSID903135752361-10-6RefChem:121761DTXCID90264699NSC272564NSC-2725641-Hydroxy-9,10,14-trimethyl-4,9-cyclo-9,10-secocholest-5-ene-11,24-dione(9β,10α)-3β-Hydroxy-9-methyl-19-norlanost-5-ene-11,24-dione19-Norlanost-5-ene-11,24-dione, 3-hydroxy-9-methyl-, (3β,9β,10α)-
Database identifiers
- CAS
2361-10-6- PubChem CID
- 321483
- DTXSID
DTXSID90313575- ChEMBL
CHEMBL1829225
Properties
Computed structural propertiesFilling in
- XLogP
- 6.1
- Topological polar surface area
- 54.4 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 5
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 853
Physicochemical properties
- Melting point
- 155 · 155-156 °C
- Boiling point
- 157 °C · 157 °C
- Density
- 1.05 · 1.05±0.1 g/cm3(Predicted)
- pka
- 15 · 15.00±0.70(Predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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