[(9R,11S,12S,15S)-28-[[(3S,11bR)-9,11-bis(oxidanyl)-4-oxidanylidene-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]amino]-9-methyl-28-oxidanylidene-11,15-disulfooxy-octacosan-12-yl] hydrogen sulfate

Systemtic Name: [(9R,11S,12S,15S)-28-[[(3S,11bR)-9,11-bis(oxidanyl)-4-oxidanylidene-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]amino]-9-methyl-28-oxidanylidene-11,15-disulfooxy-octacosan-12-yl] hydrogen sulfate Openeye Name: [(1S,2S,5S)-18-[[(3S,11bR)-9,11-dihydroxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]amino]-1-[(2R)-2-methyldecyl]-18-oxo-2,5-disulfooxy-octadecyl] hydrogen sulfate CAS Name: sulfuric acid [(9R,11S,12S,15S)-28-[[(3S,11bR)-9,11-dihydroxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]amino]-9-methyl-28-oxo-11,15-disulfooxyoctacosan-12-yl] ester IUPAC Name: [(9R,11S,12S,15S)-28-[[(3S,11bR)-9,11-dihydroxy-4-oxo-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]amino]-9-methyl-28-oxo-11,15-disulfooxyoctacosan-12-yl] hydrogen sulfate Traditional Name: sulfuric acid [(1S,2S,5S)-18-[[(3S,11bR)-9,11-dihydroxy-4-keto-1,2,3,6,7,11b-hexahydrobenzo[a]quinolizin-3-yl]amino]-18-keto-1-[(2R)-2-methyldecyl]-2,5-disulfoxy-octadecyl] ester Formula: C42H72N2O16S3 MolecularWeight: 957.21988

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Descriptors Computed from Structure

Canonical SMILES:

CCCCCCCCC(C)CC(C(CCC(CCCCCCCCCCCCC(=O)NC1CCC2C3=C(C=C(C=C3CCN2C1=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

Isomeric SMILES

CCCCCCCC[C@@H](C)C[C@@H]([C@H](CC[C@H](CCCCCCCCCCCCC(=O)N[C@H]1CC[C@@H]2C3=C(C=C(C=C3CCN2C1=O)O)O)OS(=O)(=O)O)OS(=O)(=O)O)OS(=O)(=O)O

InChI

InChI=1S/C42H72N2O16S3/c1-3-4-5-6-13-16-19-31(2)28-39(60-63(55,56)57)38(59-62(52,53)54)25-22-34(58-61(49,50)51)20-17-14-11-9-7-8-10-12-15-18-21-40(47)43-35-23-24-36-41-32(26-27-44(36)42(35)48)29-33(45)30-37(41)46/h29-31,34-36,38-39,45-46H,3-28H2,1-2H3,(H,43,47)(H,49,50,51)(H,52,53,54)(H,55,56,57)/t31-,34+,35+,36-,38+,39+/m1/s1