(1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid

Systemtic Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-3a-[[(2S)-3-(1H-imidazol-5-yl)-1-oxidanyl-1-oxidanylidene-propan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-9-oxidanyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid Openeye Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a-[[(1S)-2-hydroxy-1-(1H-imidazol-5-ylmethyl)-2-oxo-ethyl]carbamoyl]-1-isopropenyl-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid CAS Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a-[[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]amino]-oxomethyl]-5a,5b,8,11a-tetramethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid IUPAC Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)-1-oxopropan-2-yl]carbamoyl]-5a,5b,8,11a-tetramethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid Traditional Name: (1R,3aS,5aR,5bR,7aR,8S,9R,11aR,11bR,13aR,13bR)-9-hydroxy-3a-[[(1S)-2-hydroxy-1-(1H-imidazol-5-ylmethyl)-2-keto-ethyl]carbamoyl]-1-isopropenyl-5a,5b,8,11a-tetramethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid Formula: C36H53N3O6 MolecularWeight: 623.82252

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Descriptors Computed from Structure

Canonical SMILES:

CC(=C)C1CCC2(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C(=O)O)O)C)C(=O)NC(CC6=CN=CN6)C(=O)O

Isomeric SMILES

CC(=C)[C@@H]1CC[C@]2([C@H]1[C@H]3CC[C@@H]4[C@]5(CC[C@H]([C@@]([C@@H]5CC[C@]4([C@@]3(CC2)C)C)(C)C(=O)O)O)C)C(=O)N[C@@H](CC6=CN=CN6)C(=O)O

InChI

InChI=1S/C36H53N3O6/c1-20(2)22-9-14-36(30(43)39-24(29(41)42)17-21-18-37-19-38-21)16-15-33(4)23(28(22)36)7-8-25-32(3)12-11-27(40)35(6,31(44)45)26(32)10-13-34(25,33)5/h18-19,22-28,40H,1,7-17H2,2-6H3,(H,37,38)(H,39,43)(H,41,42)(H,44,45)/t22-,23+,24-,25+,26+,27+,28+,32+,33+,34+,35-,36-/m0/s1