8-beta-Podocarpane-delta(sup 13,alpha)-acetic acid, 7-beta-hydroxy-3-beta-(3-hydroxybutyryl)-14-alpha-methyl-, 2-(dimethylamino)ethyl ester, hydrochloride
Basic information
- CAS
63907-37-9- Standard SMILES
CC(O)CC(=O)O[C@H]1CC[C@@]2(C)[C@@H]3CC/C(=C/C(=O)OCCN(C)C)[C@@H](C)[C@H]3[C@H](O)C[C@@H]2C1(C)C.Cl- InChIKey
OZDZNUWCBVOITD-IKXYPWEBSA-N- Molecular formula
- C28H48ClNO6
- Average molar mass
- 530.1 g/mol
- Monoisotopic mass
- 529.3170159
Names & identifiers
- Preferred name
- 8-beta-Podocarpane-delta(sup 13,alpha)-acetic acid, 7-beta-hydroxy-3-beta-(3-hydroxybutyryl)-14-alpha-methyl-, 2-(dimethylamino)ethyl ester, hydrochloride
- IUPAC
- [(2S,4aS,4bR,7Z,8S,8aR,9R,10aS)-7-[2-[2-(dimethylamino)ethoxy]-2-oxoethylidene]-9-hydroxy-1,1,4a,8-tetramethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-2-yl] 3-hydroxybutanoate;hydrochloride
Names & synonyms
8-beta-Podocarpane-delta(sup 13,alpha)-acetic acid, 7-beta-hydroxy-3-beta-(3-hydroxybutyryl)-14-alpha-methyl-, 2-(dimethylamino)ethyl ester, hydrochlorideRefChem:107466563907-37-93-(3-Hydroxybutyryl)cassaidine hydrochloride
Database identifiers
- CAS
63907-37-9- PubChem CID
- 6446705
Properties
Computed structural properties
- Topological polar surface area
- 96.3 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 7
- Rotatable bonds
- 9
- Heavy atoms
- 36
- Formal charge
- 0
- Complexity
- 807
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Compound notes
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