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

Systemtic Name: (2S)-2-[[(13S)-13-methyl-3-oxidanyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-3-phenyl-propanoic acid Openeye Name: (2S)-2-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-3-phenyl-propanoic acid CAS Name: (2S)-2-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-3-phenylpropanoic acid IUPAC Name: (2S)-2-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-3-phenylpropanoic acid Traditional Name: (2S)-2-[[(13S)-3-hydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]amino]-3-phenyl-propionic acid Formula: C27H33NO3 MolecularWeight: 419.55582

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CCC2NC(CC4=CC=CC=C4)C(=O)O)CCC5=C3C=CC(=C5)O

Isomeric SMILES

C[C@]12CCC3C(C1CCC2N[C@@H](CC4=CC=CC=C4)C(=O)O)CCC5=C3C=CC(=C5)O

InChI

InChI=1S/C27H33NO3/c1-27-14-13-21-20-10-8-19(29)16-18(20)7-9-22(21)23(27)11-12-25(27)28-24(26(30)31)15-17-5-3-2-4-6-17/h2-6,8,10,16,21-25,28-29H,7,9,11-15H2,1H3,(H,30,31)/t21?,22?,23?,24-,25?,27-/m0/s1