calcium 2-[[(2R,4aS,6aS,6bR,10S,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxidanyl-13-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl]carbonylamino]ethanoate

Systemtic Name: calcium 2-[[(2R,4aS,6aS,6bR,10S,12aS,14bS)-2,4a,6a,6b,9,9,12a-heptamethyl-10-oxidanyl-13-oxidanylidene-3,4,5,6,6a,7,8,8a,10,11,12,14b-dodecahydro-1H-picen-2-yl]carbonylamino]ethanoate Openeye Name: calcium 2-[[(2R,4aS,6aS,6bR,10S,12aS,14bS)-10-hydroxy-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]acetate CAS Name: calcium 2-[[[(2R,4aS,6aS,6bR,10S,12aS,14bS)-10-hydroxy-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]acetate IUPAC Name: calcium 2-[[(2R,4aS,6aS,6bR,10S,12aS,14bS)-10-hydroxy-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]acetate Traditional Name: calcium 2-[[(2R,4aS,6aS,6bR,10S,12aS,14bS)-10-hydroxy-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]acetate Formula: C64H96CaN2O10 MolecularWeight: 1093.53244

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Descriptors Computed from Structure

Canonical SMILES:

CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)NCC(=O)[O-])C)C)C)C.CC1(C2CCC3(C(C2(CCC1O)C)C(=O)C=C4C3(CCC5(C4CC(CC5)(C)C(=O)NCC(=O)[O-])C)C)C)C.[Ca+2]

Isomeric SMILES

C[C@]12CC[C@@](C[C@@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)NCC(=O)[O-].C[C@]12CC[C@@](C[C@@H]1C3=CC(=O)C4[C@]5(CC[C@@H](C(C5CC[C@]4([C@@]3(CC2)C)C)(C)C)O)C)(C)C(=O)NCC(=O)[O-].[Ca+2]

InChI

InChI=1S/2C32H49NO5.Ca/c2*1-27(2)22-8-11-32(7)25(30(22,5)10-9-23(27)35)21(34)16-19-20-17-29(4,26(38)33-18-24(36)37)13-12-28(20,3)14-15-31(19,32)6;/h2*16,20,22-23,25,35H,8-15,17-18H2,1-7H3,(H,33,38)(H,36,37);/q;;+2/p-2/t2*20-,22?,23+,25?,28-,29-,30+,31-,32-;/m11./s1