methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate

C62H80N8O14P2 — CID 89255066

About methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate

methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate (PubChem CID 89255066) has the molecular formula C62H80N8O14P2 and a molecular weight of 1223.31 g/mol. Its IUPAC name is methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate
• PubChem CID: 89255066
• Molecular Formula: C62H80N8O14P2
• Molecular Weight: 1223.31 g/mol
• Exact Mass: 1222.53
• IUPAC Name: methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1[C@H](c2nc3cc(/C(C)=C4/C=C\[C@H](C)CCc5ccc(cc5-c5ccc6c(c5)nc([C@@H]5C[C@@H]7CCCC8C(C)[C@H](NC(=O)OC)C(=O)N5[C@@H]87)n6COP(=O)(O)O)CC4)ccc3n2COP(=O)(O)O)C[C@@H]2CCCC[C@@H]21)C(C)C
• InChI: InChI=1S/C62H80N8O14P2/c1-34(2)54(65-61(73)81-6)59(71)69-49-14-9-8-11-43(49)30-52(69)57-63-47-28-41(23-25-50(47)67(57)32-83-85(75,76)77)36(4)39-19-15-35(3)16-20-40-22-18-38(17-21-39)27-46(40)42-24-26-51-48(29-42)64-58(68(51)33-84-86(78,79)80)53-31-44-12-10-13-45-37(5)55(66-62(74)82-7)60(72)70(53)56(44)45/h15,18-19,22-29,34-35,37,43-45,49,52-56H,8-14,16-17,20-21,30-33H2,1-7H3,(H,65,73)(H,66,74)(H2,75,76,77)(H2,78,79,80)/b19-15-,39-36-/t35-,37?,43-,44-,45?,49-,52-,53-,54-,55-,56+/m0/s1
• InChIKey: YNRHJLGQAUJOHQ-QFZJWURGSA-N
• XLogP: 10.38
• TPSA: 286.44 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1223.31
LogP ≤ 5	10.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate?

The IUPAC name of methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate (CID 89255066) is methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate.

What is the SMILES notation for methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate?

The canonical SMILES for methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate is COC(=O)N[C@H](C(=O)N1[C@H](c2nc3cc(/C(C)=C4/C=C\[C@H](C)CCc5ccc(cc5-c5ccc6c(c5)nc([C@@H]5C[C@@H]7CCCC8C(C)[C@H](NC(=O)OC)C(=O)N5[C@@H]87)n6COP(=O)(O)O)CC4)ccc3n2COP(=O)(O)O)C[C@@H]2CCCC[C@@H]21)C(C)C.

What is the InChIKey of methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate?

The InChIKey is YNRHJLGQAUJOHQ-QFZJWURGSA-N. The full InChI is InChI=1S/C62H80N8O14P2/c1-34(2)54(65-61(73)81-6)59(71)69-49-14-9-8-11-43(49)30-52(69)57-63-47-28-41(23-25-50(47)67(57)32-83-85(75,76)77)36(4)39-19-15-35(3)16-20-40-22-18-38(17-21-39)27-46(40)42-24-26-51-48(29-42)64-58(68(51)33-84-86(78,79)80)53-31-44-12-10-13-45-37(5)55(66-62(74)82-7)60(72)70(53)56(44)45/h15,18-19,22-29,34-35,37,43-45,49,52-56H,8-14,16-17,20-21,30-33H2,1-7H3,(H,65,73)(H,66,74)(H2,75,76,77)(H2,78,79,80)/b19-15-,39-36-/t35-,37?,43-,44-,45?,49-,52-,53-,54-,55-,56+/m0/s1.

What are the key properties of methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate?

methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate has a molecular weight of 1223.31 g/mol, XLogP of 10.38, 14 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S,4S,10S,12R)-2-[5-[(4E,5Z,7R)-4-[1-[2-[(2S,3aS,7aS)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2,3,3a,4,5,6,7,7a-octahydroindol-2-yl]-1-(phosphonooxymethyl)benzimidazol-5-yl]ethylidene]-7-methyl-11-bicyclo[8.2.2]tetradeca-1(12),5,10,13-tetraenyl]-1-(phosphonooxymethyl)benzimidazol-2-yl]-9-methyl-11-oxo-1-azatricyclo[6.3.1.04,12]dodecan-10-yl]carbamate is sourced from PubChem (CID 89255066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).