7-[[(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]heptanoic acid

Systemtic Name: 7-[[(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]heptanoic acid Openeye Name: 7-[[(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]heptanoic acid CAS Name: 7-[[[(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]heptanoic acid IUPAC Name: 7-[[(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]heptanoic acid Traditional Name: 7-[[(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]enanthic acid Formula: C39H61NO6 MolecularWeight: 639.90474

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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)NCCCCCCC(=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)NCCCCCCC(=O)O)C)C)C)C

InChI

InChI=1S/C39H61NO6/c1-25(41)46-30-15-16-37(6)29(34(30,2)3)14-17-39(8)32(37)28(42)23-26-27-24-36(5,19-18-35(27,4)20-21-38(26,39)7)33(45)40-22-12-10-9-11-13-31(43)44/h23,27,29-30,32H,9-22,24H2,1-8H3,(H,40,45)(H,43,44)/t27-,29-,30-,32+,35+,36-,37-,38+,39+/m0/s1