2-[4-[(3R,5R,6S,8S,9S,10R,13R,14S)-10,13-dimethyl-3,6-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methyl-amino]ethanoic acid

Systemtic Name: 2-[4-[(3R,5R,6S,8S,9S,10R,13R,14S)-10,13-dimethyl-3,6-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methyl-amino]ethanoic acid Openeye Name: 2-[4-[(3R,5R,6S,8S,9S,10R,13R,14S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methyl-amino]acetic acid CAS Name: 2-[[4-[(3R,5R,6S,8S,9S,10R,13R,14S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]-methylamino]acetic acid IUPAC Name: 2-[4-[(3R,5R,6S,8S,9S,10R,13R,14S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methylamino]acetic acid Traditional Name: 2-[4-[(3R,5R,6S,8S,9S,10R,13R,14S)-3,6-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl-methyl-amino]acetic acid Formula: C27H45NO5 MolecularWeight: 463.6499

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)N(C)CC(=O)O)C1CCC2C1(CCC3C2CC(C4C3(CCC(C4)O)C)O)C

Isomeric SMILES

CC(CCC(=O)N(C)CC(=O)O)C1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2C[C@@H]([C@H]4[C@@]3(CC[C@H](C4)O)C)O)C

InChI

InChI=1S/C27H45NO5/c1-16(5-8-24(31)28(4)15-25(32)33)19-6-7-20-18-14-23(30)22-13-17(29)9-11-27(22,3)21(18)10-12-26(19,20)2/h16-23,29-30H,5-15H2,1-4H3,(H,32,33)/t16?,17-,18+,19?,20+,21+,22+,23+,26-,27-/m1/s1