(1S,3S,5R,8R,9R,10S)-9-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-10-ethylsulfanyl-3,5-bis(methoxycarbonyl)-8-[(E)-oct-6-enyl]-2-oxidanylidene-bicyclo[4.3.1]dec-6-ene-5-carboxylic acid

Systemtic Name: (1S,3S,5R,8R,9R,10S)-9-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-10-ethylsulfanyl-3,5-bis(methoxycarbonyl)-8-[(E)-oct-6-enyl]-2-oxidanylidene-bicyclo[4.3.1]dec-6-ene-5-carboxylic acid Openeye Name: (1S,3S,5R,8R,9R,10S)-9-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-10-ethylsulfanyl-3,5-bis(methoxycarbonyl)-8-[(E)-oct-6-enyl]-2-oxo-bicyclo[4.3.1]dec-6-ene-5-carboxylic acid CAS Name: (1S,3S,5R,8R,9R,10S)-9-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-10-(ethylthio)-3,5-bis(methoxycarbonyl)-8-[(E)-oct-6-enyl]-2-oxo-5-bicyclo[4.3.1]dec-6-enecarboxylic acid IUPAC Name: (1S,3S,5R,8R,9R,10S)-9-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-10-ethylsulfanyl-3,5-bis(methoxycarbonyl)-8-[(E)-oct-6-enyl]-2-oxobicyclo[4.3.1]dec-6-ene-5-carboxylic acid Traditional Name: (1S,3S,5R,8R,9R,10S)-3,5-dicarbomethoxy-9-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-10-(ethylthio)-2-keto-8-[(E)-oct-6-enyl]bicyclo[4.3.1]dec-6-ene-5-carboxylic acid Formula: C31H46O9S MolecularWeight: 594.75654

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Descriptors Computed from Structure

Canonical SMILES:

CCSC1C2C(C(C=C1C(CC(C2=O)C(=O)OC)(C(=O)O)C(=O)OC)CCCCCC=CC)CC3COC(O3)(C)C

Isomeric SMILES

CCS[C@H]1[C@H]2[C@@H]([C@H](C=C1[C@](C[C@@H](C2=O)C(=O)OC)(C(=O)O)C(=O)OC)CCCCC/C=C/C)C[C@H]3COC(O3)(C)C

InChI

InChI=1S/C31H46O9S/c1-7-9-10-11-12-13-14-19-15-23-26(41-8-2)24(21(19)16-20-18-39-30(3,4)40-20)25(32)22(27(33)37-5)17-31(23,28(34)35)29(36)38-6/h7,9,15,19-22,24,26H,8,10-14,16-18H2,1-6H3,(H,34,35)/b9-7+/t19-,20-,21+,22-,24-,26+,31+/m0/s1