[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate

C61H82N4O16S2 — CID 177275047

About [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate

[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate (PubChem CID 177275047) has the molecular formula C61H82N4O16S2 and a molecular weight of 1191.47 g/mol. Its IUPAC name is [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate.

Molecular Properties

• Compound Name: [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate
• PubChem CID: 177275047
• Molecular Formula: C61H82N4O16S2
• Molecular Weight: 1191.47 g/mol
• Exact Mass: 1190.52
• IUPAC Name: [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate
• SMILES: CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(OC(=O)N3CCS(=O)(=O)CC3)cc3c2CN(CCCC(OC=O)N2Cc4c(cc(OC(=O)N5CCS(=O)(=O)CC5)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H](O)C5)C2=O)C3=O)C[C@@H]1O
• InChI: InChI=1S/C61H82N4O16S2/c1-39(2)14-9-16-41(5)18-11-21-60(7)51(67)34-45-49(78-58(71)62-24-28-82(73,74)29-25-62)32-43-47(54(45)80-60)36-64(56(43)69)23-13-20-53(77-38-66)65-37-48-44(57(65)70)33-50(79-59(72)63-26-30-83(75,76)31-27-63)46-35-52(68)61(8,81-55(46)48)22-12-19-42(6)17-10-15-40(3)4/h14-15,18-19,32-33,38,51-53,67-68H,9-13,16-17,20-31,34-37H2,1-8H3/b41-18+,42-19+/t51-,52-,53?,60+,61+/m0/s1
• InChIKey: LJZCOCZQWULZBT-WUPUZPNESA-N
• XLogP: 8.09
• TPSA: 253.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 21
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1191.47
LogP ≤ 5	8.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate?

The IUPAC name of [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate (CID 177275047) is [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate.

What is the SMILES notation for [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate?

The canonical SMILES for [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate is CC(C)=CCC/C(C)=C/CC[C@@]1(C)Oc2c(c(OC(=O)N3CCS(=O)(=O)CC3)cc3c2CN(CCCC(OC=O)N2Cc4c(cc(OC(=O)N5CCS(=O)(=O)CC5)c5c4O[C@](C)(CC/C=C(\C)CCC=C(C)C)[C@@H](O)C5)C2=O)C3=O)C[C@@H]1O.

What is the InChIKey of [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate?

The InChIKey is LJZCOCZQWULZBT-WUPUZPNESA-N. The full InChI is InChI=1S/C61H82N4O16S2/c1-39(2)14-9-16-41(5)18-11-21-60(7)51(67)34-45-49(78-58(71)62-24-28-82(73,74)29-25-62)32-43-47(54(45)80-60)36-64(56(43)69)23-13-20-53(77-38-66)65-37-48-44(57(65)70)33-50(79-59(72)63-26-30-83(75,76)31-27-63)46-35-52(68)61(8,81-55(46)48)22-12-19-42(6)17-10-15-40(3)4/h14-15,18-19,32-33,38,51-53,67-68H,9-13,16-17,20-31,34-37H2,1-8H3/b41-18+,42-19+/t51-,52-,53?,60+,61+/m0/s1.

What are the key properties of [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate?

[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate has a molecular weight of 1191.47 g/mol, XLogP of 8.09, 21 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-8-[4-[(2R,3S)-2-[(3E)-4,8-dimethylnona-3,7-dienyl]-5-(1,1-dioxo-1,4-thiazinane-4-carbonyl)oxy-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-8-yl]-4-formyloxybutyl]-3-hydroxy-2-methyl-7-oxo-4,9-dihydro-3H-pyrano[2,3-e]isoindol-5-yl] 1,1-dioxo-1,4-thiazinane-4-carboxylate is sourced from PubChem (CID 177275047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).