3-[(4-azido-2-nitro-phenyl)-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid

Systemtic Name: 3-[(4-azido-2-nitro-phenyl)-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]propanoic acid Openeye Name: 3-(4-azido-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-nitro-anilino)propanoic acid CAS Name: 3-(4-azido-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-nitroanilino)propanoic acid IUPAC Name: 3-(4-azido-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-nitroanilino)propanoic acid Traditional Name: 3-(4-azido-N-[(13S)-3-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-2-nitro-anilino)propionic acid Formula: C28H33N5O5 MolecularWeight: 519.59212

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CCC2N(CCC(=O)O)C4=C(C=C(C=C4)N=[N+]=[N-])[N+](=O)[O-])CCC5=C3C=CC(=C5)OC

Isomeric SMILES

C[C@]12CCC3C(C1CCC2N(CCC(=O)O)C4=C(C=C(C=C4)N=[N+]=[N-])[N+](=O)[O-])CCC5=C3C=CC(=C5)OC

InChI

InChI=1S/C28H33N5O5/c1-28-13-11-21-20-7-5-19(38-2)15-17(20)3-6-22(21)23(28)8-10-26(28)32(14-12-27(34)35)24-9-4-18(30-31-29)16-25(24)33(36)37/h4-5,7,9,15-16,21-23,26H,3,6,8,10-14H2,1-2H3,(H,34,35)/t21?,22?,23?,26?,28-/m0/s1