[(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate

C68H98N4O14S — CID 134550289

About [(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate

[(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate (PubChem CID 134550289) has the molecular formula C68H98N4O14S and a molecular weight of 1227.61 g/mol. Its IUPAC name is [(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate.

Molecular Properties

• Compound Name: [(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate
• PubChem CID: 134550289
• Molecular Formula: C68H98N4O14S
• Molecular Weight: 1227.61 g/mol
• Exact Mass: 1226.68
• IUPAC Name: [(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate
• SMILES: CSCCN(C)C(=O)C[C@@H]1C[C@@]2(CO2)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC3OC3/C=C\[C@H](C)OC(=O)Cc3ccc(CNC(=O)C[C@@H]4C[C@@]5(CO5)C[C@@H](/C=C/C(C)=C/C[C@@H]5O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]5C)O4)cc3)C[C@@H]2C)O1
• InChI: InChI=1S/C68H98N4O14S/c1-42(14-24-59-44(3)30-57(48(7)82-59)70-62(74)27-17-46(5)80-50(9)73)12-22-53-35-67(40-78-67)37-55(84-53)33-63(75)69-39-52-20-18-51(19-21-52)32-65(77)81-47(6)16-26-61-66(86-61)71-58-31-45(4)60(83-49(58)8)25-15-43(2)13-23-54-36-68(41-79-68)38-56(85-54)34-64(76)72(10)28-29-87-11/h12-23,26-27,44-49,53-61,66,71H,24-25,28-41H2,1-11H3,(H,69,75)(H,70,74)/b22-12+,23-13+,26-16-,27-17-,42-14+,43-15+/t44-,45-,46-,47-,48+,49+,53+,54+,55+,56+,57+,58+,59-,60-,61?,66?,67+,68+/m0/s1
• InChIKey: QJIOHBFNVCRQOQ-ZICPVRJASA-N
• XLogP: 8.66
• TPSA: 217.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 28
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1227.61
LogP ≤ 5	8.66
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate?

The IUPAC name of [(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate (CID 134550289) is [(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate.

What is the SMILES notation for [(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate?

The canonical SMILES for [(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate is CSCCN(C)C(=O)C[C@@H]1C[C@@]2(CO2)C[C@@H](/C=C/C(C)=C/C[C@@H]2O[C@H](C)[C@H](NC3OC3/C=C\[C@H](C)OC(=O)Cc3ccc(CNC(=O)C[C@@H]4C[C@@]5(CO5)C[C@@H](/C=C/C(C)=C/C[C@@H]5O[C@H](C)[C@H](NC(=O)/C=C\[C@H](C)OC(C)=O)C[C@@H]5C)O4)cc3)C[C@@H]2C)O1.

What is the InChIKey of [(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate?

The InChIKey is QJIOHBFNVCRQOQ-ZICPVRJASA-N. The full InChI is InChI=1S/C68H98N4O14S/c1-42(14-24-59-44(3)30-57(48(7)82-59)70-62(74)27-17-46(5)80-50(9)73)12-22-53-35-67(40-78-67)37-55(84-53)33-63(75)69-39-52-20-18-51(19-21-52)32-65(77)81-47(6)16-26-61-66(86-61)71-58-31-45(4)60(83-49(58)8)25-15-43(2)13-23-54-36-68(41-79-68)38-56(85-54)34-64(76)72(10)28-29-87-11/h12-23,26-27,44-49,53-61,66,71H,24-25,28-41H2,1-11H3,(H,69,75)(H,70,74)/b22-12+,23-13+,26-16-,27-17-,42-14+,43-15+/t44-,45-,46-,47-,48+,49+,53+,54+,55+,56+,57+,58+,59-,60-,61?,66?,67+,68+/m0/s1.

What are the key properties of [(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate?

[(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate has a molecular weight of 1227.61 g/mol, XLogP of 8.66, 28 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(Z,2S)-4-[3-[[(2R,3R,5S,6S)-2,5-dimethyl-6-[(2E,4E)-3-methyl-5-[(3S,5S,7S)-7-[2-[methyl(2-methylsulfanylethyl)amino]-2-oxoethyl]-1,6-dioxaspiro[2.5]octan-5-yl]penta-2,4-dienyl]oxan-3-yl]amino]oxiran-2-yl]but-3-en-2-yl] 2-[4-[[[2-[(3S,5S,7S)-5-[(1E,3E)-5-[(2S,3S,5R,6R)-5-[[(Z,4S)-4-acetyloxypent-2-enoyl]amino]-3,6-dimethyloxan-2-yl]-3-methylpenta-1,3-dienyl]-1,6-dioxaspiro[2.5]octan-7-yl]acetyl]amino]methyl]phenyl]acetate is sourced from PubChem (CID 134550289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).