[4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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

C73H98N4O27 — CID 165051333

About [4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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

[4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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 165051333) has the molecular formula C73H98N4O27 and a molecular weight of 1463.59 g/mol. Its IUPAC name is [4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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: [4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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: 165051333
• Molecular Formula: C73H98N4O27
• Molecular Weight: 1463.59 g/mol
• Exact Mass: 1462.64
• IUPAC Name: [4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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)OC(C)(C)C)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5C)c(C(=O)CCCOCCOCCOCCOCCOCCOC)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C73H98N4O27/c1-43-33-54-67(83)76(52-38-60(58(89-10)36-49(52)65(81)74(54)40-43)97-21-14-13-15-22-98-61-39-53-50(37-59(61)90-11)66(82)75-41-44(2)34-55(75)68(84)77(53)72(87)104-73(6,7)8)71(86)99-42-48-18-19-57(102-70-45(3)62(100-46(4)78)63(101-47(5)79)64(103-70)69(85)91-12)51(35-48)56(80)17-16-20-92-25-26-94-29-30-96-32-31-95-28-27-93-24-23-88-9/h18-19,35-39,45,54-55,62-64,67-68,70,83-84H,1-2,13-17,20-34,40-42H2,3-12H3/t45-,54+,55-,62-,63+,64+,67?,68?,70-/m1/s1
• InChIKey: DEAIYZXEKORFOA-AYXRGRBOSA-N
• XLogP: 6.89
• TPSA: 346.89 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 27
• Rotatable Bonds: 37
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1463.59
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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 [4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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 165051333) is [4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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 [4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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 [4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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)OC(C)(C)C)c3cc(OCCCCCOc4cc5c(cc4OC)C(=O)N4CC(=C)C[C@H]4C(O)N5C(=O)OCc4ccc(O[C@@H]5O[C@H](C(=O)OC)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]5C)c(C(=O)CCCOCCOCCOCCOCCOCCOC)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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 DEAIYZXEKORFOA-AYXRGRBOSA-N. The full InChI is InChI=1S/C73H98N4O27/c1-43-33-54-67(83)76(52-38-60(58(89-10)36-49(52)65(81)74(54)40-43)97-21-14-13-15-22-98-61-39-53-50(37-59(61)90-11)66(82)75-41-44(2)34-55(75)68(84)77(53)72(87)104-73(6,7)8)71(86)99-42-48-18-19-57(102-70-45(3)62(100-46(4)78)63(101-47(5)79)64(103-70)69(85)91-12)51(35-48)56(80)17-16-20-92-25-26-94-29-30-96-32-31-95-28-27-93-24-23-88-9/h18-19,35-39,45,54-55,62-64,67-68,70,83-84H,1-2,13-17,20-34,40-42H2,3-12H3/t45-,54+,55-,62-,63+,64+,67?,68?,70-/m1/s1.

What are the key properties of [4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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?

[4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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 1463.59 g/mol, XLogP of 6.89, 37 rotatable bonds, 2 hydrogen bond donors, and 27 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[(2S,3R,4R,5S,6S)-4,5-diacetyloxy-6-methoxycarbonyl-3-methyloxan-2-yl]oxy-3-[4-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]butanoyl]phenyl]methyl (6aS)-3-[5-[[(6aR)-6-hydroxy-2-methoxy-8-methylidene-5-[(2-methylpropan-2-yl)oxycarbonyl]-11-oxo-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 165051333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).