octyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(4-azanylbutanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate

Systemtic Name: octyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(4-azanylbutanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate Openeye Name: octyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(4-aminobutanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate CAS Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(4-amino-1-oxobutoxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid octyl ester IUPAC Name: octyl (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(4-aminobutanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate Traditional Name: (4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S,17R)-3,7,12-tris(4-aminobutanoyloxy)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]valeric acid octyl ester Formula: C44H77N3O8 MolecularWeight: 776.09748

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCOC(=O)CCC(C)C1CCC2C1(C(CC3C2C(CC4C3(CCC(C4)OC(=O)CCCN)C)OC(=O)CCCN)OC(=O)CCCN)C

Isomeric SMILES

CCCCCCCCOC(=O)CC[C@@H](C)[C@H]1CC[C@@H]2[C@@]1([C@H](C[C@H]3[C@H]2[C@@H](C[C@H]4[C@@]3(CC[C@H](C4)OC(=O)CCCN)C)OC(=O)CCCN)OC(=O)CCCN)C

InChI

InChI=1S/C44H77N3O8/c1-5-6-7-8-9-10-26-52-38(48)20-17-30(2)33-18-19-34-42-35(29-37(44(33,34)4)55-41(51)16-13-25-47)43(3)22-21-32(53-39(49)14-11-23-45)27-31(43)28-36(42)54-40(50)15-12-24-46/h30-37,42H,5-29,45-47H2,1-4H3/t30-,31+,32-,33-,34+,35+,36-,37+,42+,43+,44-/m1/s1