[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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

C69H85N5O25 — CID 167579615

About [3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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

[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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 167579615) has the molecular formula C69H85N5O25 and a molecular weight of 1384.45 g/mol. Its IUPAC name is [3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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: [3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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: 167579615
• Molecular Formula: C69H85N5O25
• Molecular Weight: 1384.45 g/mol
• Exact Mass: 1383.55
• IUPAC Name: [3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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)OCc3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CC(C)(C)C)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)NCCOC)c4)c(OC)cc3C(=O)N2C1
• InChI: InChI=1S/C69H85N5O25/c1-35-20-45-63(85)73(67(87)96-31-37-12-14-50(41(22-37)47(75)28-69(3,4)5)98-65-58(80)56(78)48(76)33-94-65)43-26-54(52(90-7)24-39(43)61(83)71(45)29-35)92-17-10-9-11-18-93-55-27-44-40(25-53(55)91-8)62(84)72-30-36(2)21-46(72)64(86)74(44)68(88)97-32-38-13-15-51(42(23-38)60(82)70-16-19-89-6)99-66-59(81)57(79)49(77)34-95-66/h12-15,22-27,45-46,48-49,56-59,63-66,76-81,85-86H,1-2,9-11,16-21,28-34H2,3-8H3,(H,70,82)/t45-,46-,48+,49+,56-,57-,58+,59+,63?,64?,65-,66-/m0/s1
• InChIKey: QHRBMCMBCJMUCY-ZXBDCUGYSA-N
• XLogP: 3.45
• TPSA: 390.78 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 25
• Rotatable Bonds: 24
• Heavy Atoms: 99
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1384.45
LogP ≤ 5	3.45
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	25

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-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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 [3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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 167579615) is [3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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 [3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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 [3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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)OCc3ccc(O[C@@H]4OC[C@@H](O)[C@H](O)[C@H]4O)c(C(=O)CC(C)(C)C)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)NCCOC)c4)c(OC)cc3C(=O)N2C1.

What is the InChIKey of [3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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 QHRBMCMBCJMUCY-ZXBDCUGYSA-N. The full InChI is InChI=1S/C69H85N5O25/c1-35-20-45-63(85)73(67(87)96-31-37-12-14-50(41(22-37)47(75)28-69(3,4)5)98-65-58(80)56(78)48(76)33-94-65)43-26-54(52(90-7)24-39(43)61(83)71(45)29-35)92-17-10-9-11-18-93-55-27-44-40(25-53(55)91-8)62(84)72-30-36(2)21-46(72)64(86)74(44)68(88)97-32-38-13-15-51(42(23-38)60(82)70-16-19-89-6)99-66-59(81)57(79)49(77)34-95-66/h12-15,22-27,45-46,48-49,56-59,63-66,76-81,85-86H,1-2,9-11,16-21,28-34H2,3-8H3,(H,70,82)/t45-,46-,48+,49+,56-,57-,58+,59+,63?,64?,65-,66-/m0/s1.

What are the key properties of [3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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?

[3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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 1384.45 g/mol, XLogP of 3.45, 24 rotatable bonds, 9 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(3,3-dimethylbutanoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methyl (6aS)-3-[5-[[(6aS)-6-hydroxy-2-methoxy-5-[[3-(2-methoxyethylcarbamoyl)-4-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyphenyl]methoxycarbonyl]-8-methylidene-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 167579615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).