4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpyridin-4-yl)carbamoylamino]-2-oxidanylidene-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxidanylidene-butanoic acid

Systemtic Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpyridin-4-yl)carbamoylamino]-2-oxidanylidene-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxidanylidene-butanoic acid Openeye Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-1-isopropyl-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-4-pyridyl)carbamoylamino]-2-oxo-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxo-butanoic acid CAS Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[[[(2-methyl-4-pyridinyl)amino]-oxomethyl]amino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid IUPAC Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-5a,5b,8,8,11a-pentamethyl-3a-[(2-methylpyridin-4-yl)carbamoylamino]-2-oxo-1-propan-2-yl-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-2,2-dimethyl-4-oxobutanoic acid Traditional Name: 4-[[(3aR,5aR,5bR,7aR,9S,11aR,11bR,13aS)-1-isopropyl-2-keto-5a,5b,8,8,11a-pentamethyl-3a-[(2-methyl-4-pyridyl)carbamoylamino]-4,5,6,7,7a,9,10,11,11b,12,13,13a-dodecahydro-3H-cyclopenta[a]chrysen-9-yl]oxy]-4-keto-2,2-dimethyl-butyric acid Formula: C42H61N3O6 MolecularWeight: 703.95024

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Descriptors Computed from Structure

Canonical SMILES:

CC1=NC=CC(=C1)NC(=O)NC23CCC4(C(C2=C(C(=O)C3)C(C)C)CCC5C4(CCC6C5(CCC(C6(C)C)OC(=O)CC(C)(C)C(=O)O)C)C)C

Isomeric SMILES

CC1=NC=CC(=C1)NC(=O)N[C@@]23CC[C@@]4([C@@H](C2=C(C(=O)C3)C(C)C)CC[C@H]5[C@]4(CC[C@@H]6[C@@]5(CC[C@@H](C6(C)C)OC(=O)CC(C)(C)C(=O)O)C)C)C

InChI

InChI=1S/C42H61N3O6/c1-24(2)33-28(46)22-42(45-36(50)44-26-15-20-43-25(3)21-26)19-18-40(9)27(34(33)42)11-12-30-39(8)16-14-31(51-32(47)23-37(4,5)35(48)49)38(6,7)29(39)13-17-41(30,40)10/h15,20-21,24,27,29-31H,11-14,16-19,22-23H2,1-10H3,(H,48,49)(H2,43,44,45,50)/t27-,29+,30-,31+,39+,40-,41-,42-/m1/s1