(2S)-2-[11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]carbonylamino]undecanoylamino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-prop-1-en-2-yl-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]carbonylamino]undecanoylamino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-1-isopropenyl-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-carbonyl]amino]undecanoylamino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[11-[[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-1-(1-methylethenyl)-1,2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a,13b-hexadecahydrocyclopenta[a]chrysen-3a-yl]-oxomethyl]amino]-1-oxoundecyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetyloxy-5a,5b,8,8,11a-pentamethyl-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-3a-carbonyl]amino]undecanoylamino]-4-methylpentanoic acid Traditional Name: (2S)-2-[11-[[(1R,3aS,5aR,5bR,7aR,9S,11aR,11bR,13aR,13bR)-9-acetoxy-1-isopropenyl-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-carbonyl]amino]undecanoylamino]-4-methyl-valeric acid Formula: C49H82N2O6 MolecularWeight: 795.18518

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Descriptors Computed from Structure

Canonical SMILES:

CC(C)CC(C(=O)O)NC(=O)CCCCCCCCCCNC(=O)C12CCC(C1C3CCC4C5(CCC(C(C5CCC4(C3(CC2)C)C)(C)C)OC(=O)C)C)C(=C)C

Isomeric SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)CCCCCCCCCCNC(=O)[C@]12CC[C@H]([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)OC(=O)C)C)C(=C)C

InChI

InChI=1S/C49H82N2O6/c1-32(2)31-37(43(54)55)51-41(53)19-17-15-13-11-12-14-16-18-30-50-44(56)49-27-22-35(33(3)4)42(49)36-20-21-39-46(8)25-24-40(57-34(5)52)45(6,7)38(46)23-26-48(39,10)47(36,9)28-29-49/h32,35-40,42H,3,11-31H2,1-2,4-10H3,(H,50,56)(H,51,53)(H,54,55)/t35-,36+,37-,38-,39+,40-,42+,46-,47+,48+,49-/m0/s1