[4-[(13-methyl-3-phenylmethoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]-3-[(13-methyl-3-phenylmethoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxycarbonyl]-4-oxidanylidene-1-phosphono-butyl]phosphonic acid

Systemtic Name: [4-[(13-methyl-3-phenylmethoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]-3-[(13-methyl-3-phenylmethoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxycarbonyl]-4-oxidanylidene-1-phosphono-butyl]phosphonic acid Openeye Name: [4-[(3-benzyloxy-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]-3-[(3-benzyloxy-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxycarbonyl]-4-oxo-1-phosphono-butyl]phosphonic acid CAS Name: [4-[(13-methyl-3-phenylmethoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]-3-[(13-methyl-3-phenylmethoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy-oxomethyl]-4-oxo-1-phosphonobutyl]phosphonic acid IUPAC Name: [4-[(13-methyl-3-phenylmethoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]-3-[(13-methyl-3-phenylmethoxy-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxycarbonyl]-4-oxo-1-phosphonobutyl]phosphonic acid Traditional Name: [4-[(3-benzoxy-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxy]-3-[(3-benzoxy-13-methyl-7,8,9,10,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl)oxycarbonyl]-4-keto-1-phosphono-butyl]phosphonic acid Formula: C55H66O12P2 MolecularWeight: 981.052862

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Descriptors Computed from Structure

Canonical SMILES:

CC12CCC3C(C1CCC2OC(=O)C(CC(P(=O)(O)O)P(=O)(O)O)C(=O)OC4CCC5C4(CCC6C5CC=C7C6C=CC(=C7)OCC8=CC=CC=C8)C)CC=C9C3C=CC(=C9)OCC1=CC=CC=C1

Isomeric SMILES

CC12CCC3C(C1CCC2OC(=O)C(CC(P(=O)(O)O)P(=O)(O)O)C(=O)OC4CCC5C4(CCC6C5CC=C7C6C=CC(=C7)OCC8=CC=CC=C8)C)CC=C9C3C=CC(=C9)OCC1=CC=CC=C1

InChI

InChI=1S/C55H66O12P2/c1-54-27-25-42-40-19-15-38(64-32-34-9-5-3-6-10-34)29-36(40)13-17-44(42)47(54)21-23-49(54)66-52(56)46(31-51(68(58,59)60)69(61,62)63)53(57)67-50-24-22-48-45-18-14-37-30-39(65-33-35-11-7-4-8-12-35)16-20-41(37)43(45)26-28-55(48,50)2/h3-16,19-20,29-30,40-51H,17-18,21-28,31-33H2,1-2H3,(H2,58,59,60)(H2,61,62,63)