[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

C88H118N6O30 — CID 159207707

About [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate

[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (PubChem CID 159207707) has the molecular formula C88H118N6O30 and a molecular weight of 1739.92 g/mol. Its IUPAC name is [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

Molecular Properties

• Compound Name: [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• PubChem CID: 159207707
• Molecular Formula: C88H118N6O30
• Molecular Weight: 1739.92 g/mol
• Exact Mass: 1738.79
• IUPAC Name: [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate
• SMILES: C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CCCOCCOCC(=O)NCCCCC(NC(=O)COCCC)C(=O)CCCCC)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)CCCOC)c4)c(C)cc3C(=O)N2C1
• InChI: InChI=1S/C88H118N6O30/c1-8-10-12-20-67(97)60(90-76(101)50-115-28-9-2)19-13-14-27-89-75(100)49-116-34-33-114-30-18-22-66(96)59-39-55(24-26-71(59)124-86-80(105)78(103)69(99)48-120-86)45-121-87(110)93-61-41-72(53(5)37-56(61)81(106)91-43-51(3)35-63(91)83(93)108)117-31-15-11-16-32-118-74-42-62-57(40-73(74)113-7)82(107)92-44-52(4)36-64(92)84(109)94(62)88(111)122-46-54-23-25-70(58(38-54)65(95)21-17-29-112-6)123-85-79(104)77(102)68(98)47-119-85/h23-26,37-42,60,63-64,68-69,77-80,83-86,98-99,102-105,108-109H,3-4,8-22,27-36,43-50H2,1-2,5-7H3,(H,89,100)(H,90,101)/t60?,63-,64-,68+,69+,77-,78-,79+,80+,83?,84?,85-,86-/m0/s1
• InChIKey: FPCHGDTXZZYQEC-YMMZWVSHSA-N
• XLogP: 5.71
• TPSA: 472.48 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 30
• Rotatable Bonds: 47
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1739.92
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The IUPAC name of [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate (CID 159207707) is [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate.

What is the SMILES notation for [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The canonical SMILES for [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is C=C1C[C@H]2C(O)N(C(=O)OCc3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CCCOCCOCC(=O)NCCCCC(NC(=O)COCCC)C(=O)CCCCC)c3)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5OC[C@@H](O)[C@H](O)[C@H]5O)c(C(=O)CCCOC)c4)c(C)cc3C(=O)N2C1.

What is the InChIKey of [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

The InChIKey is FPCHGDTXZZYQEC-YMMZWVSHSA-N. The full InChI is InChI=1S/C88H118N6O30/c1-8-10-12-20-67(97)60(90-76(101)50-115-28-9-2)19-13-14-27-89-75(100)49-116-34-33-114-30-18-22-66(96)59-39-55(24-26-71(59)124-86-80(105)78(103)69(99)48-120-86)45-121-87(110)93-61-41-72(53(5)37-56(61)81(106)91-43-51(3)35-63(91)83(93)108)117-31-15-11-16-32-118-74-42-62-57(40-73(74)113-7)82(107)92-44-52(4)36-64(92)84(109)94(62)88(111)122-46-54-23-25-70(58(38-54)65(95)21-17-29-112-6)123-85-79(104)77(102)68(98)47-119-85/h23-26,37-42,60,63-64,68-69,77-80,83-86,98-99,102-105,108-109H,3-4,8-22,27-36,43-50H2,1-2,5-7H3,(H,89,100)(H,90,101)/t60?,63-,64-,68+,69+,77-,78-,79+,80+,83?,84?,85-,86-/m0/s1.

What are the key properties of [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate?

[3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate has a molecular weight of 1739.92 g/mol, XLogP of 5.71, 47 rotatable bonds, 10 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(4-methoxybutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methyl-8-methylidene-11-oxo-5-[[3-[4-[2-[2-oxo-2-[[6-oxo-5-[(2-propoxyacetyl)amino]undecyl]amino]ethoxy]ethoxy]butanoyl]-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepin-3-yl]oxy]pentoxy]-6-hydroxy-2-methoxy-8-methylidene-11-oxo-6,6a,7,9-tetrahydropyrrolo[2,1-c][1,4]benzodiazepine-5-carboxylate is sourced from PubChem (CID 159207707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).