(2R)-2-[11-[[(1S,2S,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxidanyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]carbonylamino]undecanoylamino]-3-phenyl-propanoic acid

Systemtic Name: (2R)-2-[11-[[(1S,2S,4aS,6aS,6bR,10S,12aR)-1,2,6a,6b,9,9,12a-heptamethyl-10-oxidanyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]carbonylamino]undecanoylamino]-3-phenyl-propanoic acid Openeye Name: (2R)-2-[11-[[(1S,2S,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]undecanoylamino]-3-phenyl-propanoic acid CAS Name: (2R)-2-[[11-[[[(1S,2S,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picen-4a-yl]-oxomethyl]amino]-1-oxoundecyl]amino]-3-phenylpropanoic acid IUPAC Name: (2R)-2-[11-[[(1S,2S,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]undecanoylamino]-3-phenylpropanoic acid Traditional Name: (2R)-2-[11-[[(1S,2S,4aS,6aS,6bR,10S,12aR)-10-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carbonyl]amino]undecanoylamino]-3-phenyl-propionic acid Formula: C50H78N2O5 MolecularWeight: 787.16472

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Descriptors Computed from Structure

Canonical SMILES:

CC1CCC2(CCC3(C(=CCC4C3(CCC5C4(CCC(C5(C)C)O)C)C)C2C1C)C)C(=O)NCCCCCCCCCCC(=O)NC(CC6=CC=CC=C6)C(=O)O

Isomeric SMILES

C[C@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CC[C@@H](C5(C)C)O)C)C)C2[C@H]1C)C)C(=O)NCCCCCCCCCCC(=O)N[C@H](CC6=CC=CC=C6)C(=O)O

InChI

InChI=1S/C50H78N2O5/c1-34-24-29-50(45(57)51-32-18-13-11-9-8-10-12-17-21-42(54)52-38(44(55)56)33-36-19-15-14-16-20-36)31-30-48(6)37(43(50)35(34)2)22-23-40-47(5)27-26-41(53)46(3,4)39(47)25-28-49(40,48)7/h14-16,19-20,22,34-35,38-41,43,53H,8-13,17-18,21,23-33H2,1-7H3,(H,51,57)(H,52,54)(H,55,56)/t34-,35-,38+,39?,40?,41-,43?,47-,48+,49+,50-/m0/s1