(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(6-methoxy-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Basic information
- CAS
98129-27-2- Standard SMILES
COc1ccc2c(c1)CN([C@@H](C)[C@H]1CC[C@H]3[C@@H]4CC[C@H]5C[C@@H](O)CC[C@]5(C)[C@H]4CC[C@]13C)CO2- InChIKey
JVEDHWWWBFCUKI-SPEGKSIMSA-N- Molecular formula
- C30H45NO3
- Average molar mass
- 467.7 g/mol
- Monoisotopic mass
- 467.3399443
Names & identifiers
- Preferred name
- (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(6-methoxy-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
- IUPAC
- (3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(6-methoxy-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-ol
Names & synonyms
NSC-59276NSC59276IMC-76CHEMBL1989903GLXC-0457998129-27-2(3S,5S,8R,9S,10S,13S,14S,17S)-17-[(1S)-1-(6-methoxy-2,4-dihydro-1,3-benzoxazin-3-yl)ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-olNCI60_004448
Database identifiers
- CAS
98129-27-2- PubChem CID
- 246334
- ChEMBL
CHEMBL1989903- EC Number
- 809-487-1
- Nikkaji
- J3.307.811K
Properties
Computed structural properties
- XLogP
- 7.2
- Topological polar surface area
- 41.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 3
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 745
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
P273, P391, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAquatic Acute 1 (100%)
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Related reactions
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Compound notes
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