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

Systemtic Name: (2S)-3-[3,4-bis(oxidanyl)phenyl]-2-[2-[[(4R)-4-[(3R,7R,10S,12S,13R)-10,13-dimethyl-3,7,12-tris(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoylamino]propanoic acid Openeye Name: (2S)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(4R)-4-[(3R,7R,10S,12S,13R)-3,7,12-trihydroxy-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]acetyl]amino]propanoic acid CAS Name: (2S)-3-(3,4-dihydroxyphenyl)-2-[[1-oxo-2-[[(4R)-1-oxo-4-[(3R,7R,10S,12S,13R)-3,7,12-trihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentyl]amino]ethyl]amino]propanoic acid IUPAC Name: (2S)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(4R)-4-[(3R,7R,10S,12S,13R)-3,7,12-trihydroxy-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]acetyl]amino]propanoic acid Traditional Name: (2S)-3-(3,4-dihydroxyphenyl)-2-[[2-[[(4R)-4-[(3R,7R,10S,12S,13R)-3,7,12-trihydroxy-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]acetyl]amino]propionic acid Formula: C35H52N2O9 MolecularWeight: 644.79538

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)NCC(=O)NC(CC1=CC(=C(C=C1)O)O)C(=O)O)C2CCC3C2(C(CC4C3C(CC5C4(CCC(C5)O)C)O)O)C

Isomeric SMILES

C[C@H](CCC(=O)NCC(=O)N[C@@H](CC1=CC(=C(C=C1)O)O)C(=O)O)C2CCC3[C@@]2([C@H](CC4C3[C@@H](CC5[C@@]4(CC[C@H](C5)O)C)O)O)C

InChI

InChI=1S/C35H52N2O9/c1-18(4-9-30(43)36-17-31(44)37-25(33(45)46)12-19-5-8-26(39)27(40)13-19)22-6-7-23-32-24(16-29(42)35(22,23)3)34(2)11-10-21(38)14-20(34)15-28(32)41/h5,8,13,18,20-25,28-29,32,38-42H,4,6-7,9-12,14-17H2,1-3H3,(H,36,43)(H,37,44)(H,45,46)/t18-,20?,21-,22?,23?,24?,25+,28-,29+,32?,34+,35-/m1/s1