2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-(octadecanoylamino)-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid

Systemtic Name: 2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-10,13-dimethyl-3-(octadecanoylamino)-7,12-bis(oxidanyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]ethanoic acid Openeye Name: 2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-(octadecanoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid CAS Name: 2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-(1-oxooctadecylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-oxopentyl]amino]acetic acid IUPAC Name: 2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-(octadecanoylamino)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid Traditional Name: 2-[[(4R)-4-[(3S,5S,7R,8R,9S,10S,12S,13R,14S,17R)-7,12-dihydroxy-10,13-dimethyl-3-stearamido-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoyl]amino]acetic acid Formula: C44H78N2O6 MolecularWeight: 731.09992

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCCCCCCCCCCC(=O)NC1CCC2(C(C1)CC(C3C2CC(C4(C3CCC4C(C)CCC(=O)NCC(=O)O)C)O)O)C

Isomeric SMILES

CCCCCCCCCCCCCCCCCC(=O)N[C@H]1CC[C@]2([C@@H](C1)C[C@H]([C@@H]3[C@@H]2C[C@@H]([C@]4([C@H]3CC[C@@H]4[C@H](C)CCC(=O)NCC(=O)O)C)O)O)C

InChI

InChI=1S/C44H78N2O6/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-40(50)46-33-25-26-43(3)32(27-33)28-37(47)42-35-23-22-34(44(35,4)38(48)29-36(42)43)31(2)21-24-39(49)45-30-41(51)52/h31-38,42,47-48H,5-30H2,1-4H3,(H,45,49)(H,46,50)(H,51,52)/t31-,32+,33+,34-,35+,36+,37-,38+,42+,43+,44-/m1/s1