[(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]dodecanoate

Systemtic Name: [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-3,3a-bis(oxidanyl)-2-oxidanylidene-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-[[(2S)-2-azanyl-3-methyl-butanoyl]amino]dodecanoate Openeye Name: [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-[[(2S)-2-amino-3-methyl-butanoyl]amino]dodecanoate CAS Name: 12-[[(2S)-2-amino-3-methyl-1-oxobutyl]amino]dodecanoic acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methyl-1-oxobut-2-enoxy]-2-oxo-7-(1-oxooctoxy)-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] ester IUPAC Name: [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetyloxy-3,3a-dihydroxy-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-7-octanoyloxy-2-oxo-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] 12-[[(2S)-2-amino-3-methylbutanoyl]amino]dodecanoate Traditional Name: 12-[[(2S)-2-amino-3-methyl-butanoyl]amino]lauric acid [(3S,3aR,4S,6S,6aR,7S,8S,9bS)-6-acetoxy-7-caprylyloxy-3,3a-dihydroxy-2-keto-3,6,9-trimethyl-8-[(Z)-2-methylbut-2-enoyl]oxy-4,5,6a,7,8,9b-hexahydroazuleno[4,5-b]furan-4-yl] ester Formula: C47H76N2O13 MolecularWeight: 877.11194

Click to see the large picture

Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCC(=O)OC1C2C(=C(C1OC(=O)C(=CC)C)C)C3C(C(CC2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)C(C(C)C)N)(C(C(=O)O3)(C)O)O

Isomeric SMILES

CCCCCCCC(=O)O[C@H]1[C@H]2C(=C([C@@H]1OC(=O)/C(=C\C)/C)C)[C@H]3[C@]([C@H](C[C@]2(C)OC(=O)C)OC(=O)CCCCCCCCCCCNC(=O)[C@H](C(C)C)N)([C@](C(=O)O3)(C)O)O

InChI

InChI=1S/C47H76N2O13/c1-10-12-13-19-22-26-35(52)59-40-37-36(31(6)39(40)60-43(54)30(5)11-2)41-47(57,46(9,56)44(55)61-41)33(28-45(37,8)62-32(7)50)58-34(51)25-23-20-17-15-14-16-18-21-24-27-49-42(53)38(48)29(3)4/h11,29,33,37-41,56-57H,10,12-28,48H2,1-9H3,(H,49,53)/b30-11-/t33-,37+,38-,39-,40-,41-,45-,46+,47+/m0/s1