(3S,6S,9S,12S,15S,18S,21S)-6-[(2S)-butan-2-yl]-15-(hydroxymethyl)-3-methyl-12-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-9-(2-methylbut-3-en-2-yloxymethyl)-18-(phenylmethyl)-17-sulfanylidene-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,20-hexone

Systemtic Name: (3S,6S,9S,12S,15S,18S,21S)-6-[(2S)-butan-2-yl]-15-(hydroxymethyl)-3-methyl-12-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-9-(2-methylbut-3-en-2-yloxymethyl)-18-(phenylmethyl)-17-sulfanylidene-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,20-hexone Openeye Name: (3S,6S,9S,12S,15S,18S,21S)-18-benzyl-12-[(1R)-1-(1,1-dimethylallyloxy)ethyl]-9-(1,1-dimethylallyloxymethyl)-15-(hydroxymethyl)-3-methyl-6-[(1S)-1-methylpropyl]-17-thioxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,20-hexone CAS Name: (3S,6S,9S,12S,15S,18S,21S)-6-[(2S)-butan-2-yl]-15-(hydroxymethyl)-3-methyl-12-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-9-(2-methylbut-3-en-2-yloxymethyl)-18-(phenylmethyl)-17-sulfanylidene-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,20-hexone IUPAC Name: (3S,6S,9S,12S,15S,18S,21S)-18-benzyl-6-[(2S)-butan-2-yl]-15-(hydroxymethyl)-3-methyl-12-[(1R)-1-(2-methylbut-3-en-2-yloxy)ethyl]-9-(2-methylbut-3-en-2-yloxymethyl)-17-sulfanylidene-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,20-hexone Traditional Name: (3S,6S,9S,12S,15S,18S,21S)-18-benzyl-12-[(1R)-1-(1,1-dimethylallyloxy)ethyl]-9-(1,1-dimethylallyloxymethyl)-3-methyl-15-methylol-6-[(1S)-1-methylpropyl]-17-thioxo-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,20-triquinone Formula: C43H65N7O9S MolecularWeight: 856.0827

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Descriptors Computed from Structure

Canonical SMILES:

CCC(C)C1C(=O)NC(C(=O)N2CCCC2C(=O)NC(C(=S)NC(C(=O)NC(C(=O)NC(C(=O)N1)COC(C)(C)C=C)C(C)OC(C)(C)C=C)CO)CC3=CC=CC=C3)C

Isomeric SMILES

CC[C@H](C)[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=S)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)COC(C)(C)C=C)[C@@H](C)OC(C)(C)C=C)CO)CC3=CC=CC=C3)C

InChI

InChI=1S/C43H65N7O9S/c1-11-25(4)33-38(55)44-26(5)41(57)50-21-17-20-32(50)37(54)45-29(22-28-18-15-14-16-19-28)40(60)47-30(23-51)35(52)49-34(27(6)59-43(9,10)13-3)39(56)46-31(36(53)48-33)24-58-42(7,8)12-2/h12-16,18-19,25-27,29-34,51H,2-3,11,17,20-24H2,1,4-10H3,(H,44,55)(H,45,54)(H,46,56)(H,47,60)(H,48,53)(H,49,52)/t25-,26-,27+,29-,30-,31-,32-,33-,34-/m0/s1