N-Methylnantradol
Basic information
- CAS
78513-74-3- Standard SMILES
CC(=O)Oc1cc(OC(C)CCCc2ccccc2)cc2c1C1CC(O)CCC1C(C)N2C- InChIKey
TYTNJHKTKQNNKL-UHFFFAOYSA-N- Molecular formula
- C28H37NO4
- Average molar mass
- 451.6 g/mol
- Monoisotopic mass
- 451.27225866
Overview
use STEREOISOMERS if the levo cpd is discussed; RN given refers to parent cpd(6S-(3(S*),6alpha,6aalpha,9alpha,10abeta)-isomer
Names & identifiers
- Preferred name
- N-Methylnantradol
- IUPAC
- [9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetate
- English name
- N-methylnantradol
- Molecular formula
- C28H37NO4
- Molecular weight
- 451.61
Names & synonyms
N-Methylnantradol78513-74-3RefChem:163866N-Methyllevonantradol[9-hydroxy-5,6-dimethyl-3-(5-phenylpentan-2-yloxy)-6a,7,8,9,10,10a-hexahydro-6H-phenanthridin-1-yl] acetateDTXSID209998061,9-Phenanthridinediol, 5,6,6a,7,8,9,10,10a-octahydro-5,6-dimethyl-3-(1-methyl-4-phenylbutoxy)-, 1-acetate, (6S-(3(S*),6alpha,6aalpha,9alpha,10abeta))-9-HYDROXY-5,6-DIMETHYL-3-[(5-PHENYLPENTAN-2-YL)OXY]-5,6,6A,7,8,9,10,10A-OCTAHYDROPHENANTHRIDIN-1-YL ACETATE1,9-Phenanthridinediol, 5,6,6a,7,8,9,10,10a-octahydro-5,6-dimethyl-3-(1-methyl-4-phenylbutoxy)-, 1-acetate, [6S-[3(S*),6α,6aα,9α,10aβ]]- (9CI)
Database identifiers
- CAS
78513-74-3- PubChem CID
- 174145
- DTXSID
DTXSID20999806
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 59 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 8
- Heavy atoms
- 33
- Formal charge
- 0
- Complexity
- 635
Experimental & physicochemical properties
LogP5.72
Physicochemical properties
- Boiling point
- 612.9 · 612.9±55.0 °C(Predicted)
- Density
- 1.115 · 1.115±0.06 g/cm3(Predicted)
- pka
- 14.95 · 14.95±0.40(Predicted)
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Compound notes
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