5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl]carbonylamino]pentanoic acid

Systemtic Name: 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl]carbonylamino]pentanoic acid Openeye Name: 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetoxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]pentanoic acid CAS Name: 5-[[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl]-oxomethyl]amino]pentanoic acid IUPAC Name: 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetyloxy-2,4a,6a,6b,9,9,12a-heptamethyl-13-oxo-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]pentanoic acid Traditional Name: 5-[[(2S,4aS,6aR,6aS,6bR,8aR,10S,12aS,14bR)-10-acetoxy-13-keto-2,4a,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picene-2-carbonyl]amino]valeric acid Formula: C37H57NO6 MolecularWeight: 611.85158

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Descriptors Computed from Structure

Canonical SMILES:

CC(=O)OC1CCC2(C(C1(C)C)CCC3(C2C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)NCCCCC(=O)O)C)C)C)C

Isomeric SMILES

CC(=O)O[C@H]1CC[C@]2([C@H](C1(C)C)CC[C@@]3([C@@H]2C(=O)C=C4[C@]3(CC[C@@]5([C@H]4C[C@@](CC5)(C)C(=O)NCCCCC(=O)O)C)C)C)C

InChI

InChI=1S/C37H57NO6/c1-23(39)44-28-13-14-35(6)27(32(28,2)3)12-15-37(8)30(35)26(40)21-24-25-22-34(5,31(43)38-20-10-9-11-29(41)42)17-16-33(25,4)18-19-36(24,37)7/h21,25,27-28,30H,9-20,22H2,1-8H3,(H,38,43)(H,41,42)/t25-,27-,28-,30+,33+,34-,35-,36+,37+/m0/s1