N-[3-[3-[bis[4-[3-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexyl]amino]propyl-[4-[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]propyl]-4-[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]pentanamide

Systemtic Name: N-[3-[3-[bis[4-[3-(hydroxymethyl)-4,5,6-tris(oxidanyl)oxan-2-yl]oxy-2,3,5,6-tetrakis(oxidanyl)hexyl]amino]propyl-[4-[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]propyl]-4-[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]pentanamide Openeye Name: N-[3-[3-[bis[2,3,5,6-tetrahydroxy-4-[4,5,6-trihydroxy-3-(hydroxymethyl)tetrahydropyran-2-yl]oxy-hexyl]amino]propyl-[4-(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]propyl]-4-(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)pentanamide CAS Name: N-[3-[3-[bis[2,3,5,6-tetrahydroxy-4-[[4,5,6-trihydroxy-3-(hydroxymethyl)-2-oxanyl]oxy]hexyl]amino]propyl-[1-oxo-4-(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]propyl]-4-(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)pentanamide IUPAC Name: N-[3-[3-[bis[2,3,5,6-tetrahydroxy-4-[4,5,6-trihydroxy-3-(hydroxymethyl)oxan-2-yl]oxyhexyl]amino]propyl-[4-(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]propyl]-4-(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)pentanamide Traditional Name: N-[3-[3-[bis[2,3,5,6-tetrahydroxy-4-(4,5,6-trihydroxy-3-methylol-tetrahydropyran-2-yl)oxy-hexyl]amino]propyl-[4-(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]propyl]-4-(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)valeramide Formula: C78H137N3O28 MolecularWeight: 1564.92568

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Descriptors Computed from Structure

Canonical SMILES:

CC(CCC(=O)NCCCN(CCCN(CC(C(C(C(CO)O)OC1C(C(C(C(O1)O)O)O)CO)O)O)CC(C(C(C(CO)O)OC2C(C(C(C(O2)O)O)O)CO)O)O)C(=O)CCC(C)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C)C7CCC8C7(C(CC9C8C(CC1C9(CCC(C1)O)C)O)O)C

Isomeric SMILES

CC(CCC(=O)NCCCN(CCCN(CC(C(C(C(CO)O)OC1C(C(C(C(O1)O)O)O)CO)O)O)CC(C(C(C(CO)O)OC2C(C(C(C(O2)O)O)O)CO)O)O)C(=O)CCC(C)C3CCC4C3(C(CC5C4C(CC6C5(CCC(C6)O)C)O)O)C)C7CCC8C7(C(CC9C8C(CC1C9(CCC(C1)O)C)O)O)C

InChI

InChI=1S/C78H137N3O28/c1-37(45-11-13-47-61-49(29-57(94)77(45,47)5)75(3)19-17-41(86)25-39(75)27-51(61)88)9-15-59(96)79-21-7-23-81(60(97)16-10-38(2)46-12-14-48-62-50(30-58(95)78(46,48)6)76(4)20-18-42(87)26-40(76)28-52(62)89)24-8-22-80(31-53(90)65(100)69(55(92)35-84)106-73-43(33-82)63(98)67(102)71(104)108-73)32-54(91)66(101)70(56(93)36-85)107-74-44(34-83)64(99)68(103)72(105)109-74/h37-58,61-74,82-95,98-105H,7-36H2,1-6H3,(H,79,96)