(2S)-2-[[(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxidanyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicen-4a-yl]carbonylamino]-4-methyl-pentanoic acid

Systemtic Name: (2S)-2-[[(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-2,2,6a,6b,9,9,12a-heptamethyl-10-oxidanyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicen-4a-yl]carbonylamino]-4-methyl-pentanoic acid Openeye Name: (2S)-2-[[(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carbonyl]amino]-4-methyl-pentanoic acid CAS Name: (2S)-2-[[[(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicen-4a-yl]-oxomethyl]amino]-4-methylpentanoic acid IUPAC Name: (2S)-2-[[(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carbonyl]amino]-4-methylpentanoic acid Traditional Name: (2S)-2-[[(4aS,6aR,6aR,6bR,8aR,10S,12aR,14aS)-10-hydroxy-2,2,6a,6b,9,9,12a-heptamethyl-3,4,5,6,6a,7,8,8a,10,11,12,13,14,14a-tetradecahydropicene-4a-carbonyl]amino]-4-methyl-valeric acid Formula: C36H59NO4 MolecularWeight: 569.85796

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Descriptors Computed from Structure

Canonical SMILES:

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

Isomeric SMILES

CC(C)C[C@@H](C(=O)O)NC(=O)[C@@]12CC[C@@]3([C@@H](C1=CC(CC2)(C)C)CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C

InChI

InChI=1S/C36H59NO4/c1-22(2)20-25(29(39)40)37-30(41)36-18-16-31(3,4)21-24(36)23-10-11-27-33(7)14-13-28(38)32(5,6)26(33)12-15-35(27,9)34(23,8)17-19-36/h21-23,25-28,38H,10-20H2,1-9H3,(H,37,41)(H,39,40)/t23-,25+,26+,27-,28+,33+,34-,35-,36+/m1/s1