L-Tyrosine, N-[4-[(11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-1,4-dioxobutyl]-3-nitro-, methyl ester
Basic information
- CAS
449797-43-7- Standard SMILES
COC(=O)[C@H](Cc1ccc(O)c([N+](=O)[O-])c1)NC(=O)CCC(=O)OCC(=O)[C@@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3C(O)C[C@@]21C- InChIKey
JYOBYKXWDWDTOD-JFZIVKIVSA-N- Molecular formula
- C35H44N2O12
- Average molar mass
- 684.7 g/mol
- Monoisotopic mass
- 684.28942484
Names & identifiers
- Preferred name
- L-Tyrosine, N-[4-[(11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-1,4-dioxobutyl]-3-nitro-, methyl ester
- IUPAC
- [2-[(8S,9S,10R,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-[[(2S)-3-(4-hydroxy-3-nitrophenyl)-1-methoxy-1-oxopropan-2-yl]amino]-4-oxobutanoate
Names & synonyms
DTXSID801110725449797-43-7L-Tyrosine, N-[4-[(11,17-dihydroxy-3,20-dioxopregn-4-en-21-yl)oxy]-1,4-dioxobutyl]-3-nitro-, methyl ester
Database identifiers
- CAS
449797-43-7- PubChem CID
- 165367646
- DTXSID
DTXSID801110725
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 222 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 12
- Heavy atoms
- 49
- Formal charge
- 0
- Complexity
- 1,390
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Compound notes
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