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

Systemtic Name: 2-[[(4R)-4-[(3R,5R,8R,9S,12S,14S,17R)-10,13-dimethyl-3,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid hydrate Openeye Name: 2-[[(4R)-4-[(3R,5R,8R,9S,12S,14S,17R)-3,12-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]amino]acetic acid hydrate CAS Name: 2-[[(4R)-4-[(3R,5R,8R,9S,12S,14S,17R)-3,12-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]amino]acetic acid hydrate IUPAC Name: 2-[[(4R)-4-[(3R,5R,8R,9S,12S,14S,17R)-3,12-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]amino]acetic acid hydrate Traditional Name: 2-[[(4R)-4-[(3R,5R,8R,9S,12S,14S,17R)-3,12-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]amino]acetic acid hydrate Formula: C26H45NO6 MolecularWeight: 467.6386

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)NCC(=O)O)C1CCC2C1(C(CC3C2CCC4C3(CCC(C4)O)C)O)C.O

Isomeric SMILES

C[C@H](CCC(=O)NCC(=O)O)[C@H]1CC[C@@H]2C1([C@H](C[C@H]3[C@H]2CC[C@H]4C3(CC[C@H](C4)O)C)O)C.O

InChI

InChI=1S/C26H43NO5.H2O/c1-15(4-9-23(30)27-14-24(31)32)19-7-8-20-18-6-5-16-12-17(28)10-11-25(16,2)21(18)13-22(29)26(19,20)3;/h15-22,28-29H,4-14H2,1-3H3,(H,27,30)(H,31,32);1H2/t15-,16-,17-,18+,19-,20+,21+,22+,25?,26?;/m1./s1