(1S,5aR,5bR,7aR,9R,11aR,13aR)-9-acetyloxy-10-bromanyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid

Systemtic Name: (1S,5aR,5bR,7aR,9R,11aR,13aR)-9-acetyloxy-10-bromanyl-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid Openeye Name: (1S,5aR,5bR,7aR,9R,11aR,13aR)-9-acetoxy-10-bromo-1-isopropyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid CAS Name: (1S,5aR,5bR,7aR,9R,11aR,13aR)-9-acetyloxy-10-bromo-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid IUPAC Name: (1S,5aR,5bR,7aR,9R,11aR,13aR)-9-acetyloxy-10-bromo-5a,5b,8,8,11a-pentamethyl-1-propan-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid Traditional Name: (1S,5aR,5bR,7aR,9R,11aR,13aR)-9-acetoxy-10-bromo-1-isopropyl-5a,5b,8,8,11a-pentamethyl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysene-3a-carboxylic acid Formula: C32H51BrO4 MolecularWeight: 579.64894

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)C1CCC2(C1C3CCC4C(C3(CC2)C)(CCC5C4(CC(C(C5(C)C)OC(=O)C)Br)C)C)C(=O)O

Isomeric SMILES

CC(C)[C@@H]1CCC2(C1[C@H]3CCC4[C@]([C@@]3(CC2)C)(CC[C@@H]5[C@@]4(CC([C@@H](C5(C)C)OC(=O)C)Br)C)C)C(=O)O

InChI

InChI=1S/C32H51BrO4/c1-18(2)20-11-14-32(27(35)36)16-15-30(7)21(25(20)32)9-10-24-29(6)17-22(33)26(37-19(3)34)28(4,5)23(29)12-13-31(24,30)8/h18,20-26H,9-17H2,1-8H3,(H,35,36)/t20-,21+,22?,23-,24?,25?,26-,29-,30+,31+,32?/m0/s1