2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C57H57N3O11 — CID 6730936

About 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (PubChem CID 6730936) has the molecular formula C57H57N3O11 and a molecular weight of 960.09 g/mol. Its IUPAC name is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

Molecular Properties

• Compound Name: 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• PubChem CID: 6730936
• Molecular Formula: C57H57N3O11
• Molecular Weight: 960.09 g/mol
• Exact Mass: 959.40
• IUPAC Name: 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate
• SMILES: COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1
• InChI: InChI=1S/C57H57N3O11/c1-67-30-31-70-55(65)59-44-23-18-36(24-28-56(66)26-12-4-5-13-27-56)32-43(44)57(54(59)64)47(52(62)58-29-25-40-33-45(68-2)46(69-3)34-41(40)35-58)49-53(63)71-50(38-16-10-7-11-17-38)48(37-14-8-6-9-15-37)60(49)51(57)39-19-21-42(61)22-20-39/h6-11,14-23,32-34,47-51,61,66H,4-5,12-13,25-27,29-31,35H2,1-3H3/t47-,48-,49-,50+,51+,57-/m1/s1
• InChIKey: BGBGRDFJHFWVNE-QICKGDKCSA-N
• XLogP: 7.88
• TPSA: 164.61 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	960.09
LogP ≤ 5	7.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The IUPAC name of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate (CID 6730936) is 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate.

What is the SMILES notation for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The canonical SMILES for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is COCCOC(=O)N1C(=O)[C@@]2(c3cc(C#CC4(O)CCCCCC4)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)N1CCc2cc(OC)c(OC)cc2C1.

What is the InChIKey of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

The InChIKey is BGBGRDFJHFWVNE-QICKGDKCSA-N. The full InChI is InChI=1S/C57H57N3O11/c1-67-30-31-70-55(65)59-44-23-18-36(24-28-56(66)26-12-4-5-13-27-56)32-43(44)57(54(59)64)47(52(62)58-29-25-40-33-45(68-2)46(69-3)34-41(40)35-58)49-53(63)71-50(38-16-10-7-11-17-38)48(37-14-8-6-9-15-37)60(49)51(57)39-19-21-42(61)22-20-39/h6-11,14-23,32-34,47-51,61,66H,4-5,12-13,25-27,29-31,35H2,1-3H3/t47-,48-,49-,50+,51+,57-/m1/s1.

What are the key properties of 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate has a molecular weight of 960.09 g/mol, XLogP of 7.88, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methoxyethyl (3S,4R,6S,7S,8R,8aR)-8-(6,7-dimethoxy-3,4-dihydro-1H-isoquinoline-2-carbonyl)-5'-[2-(1-hydroxycycloheptyl)ethynyl]-6-(4-hydroxyphenyl)-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate is sourced from PubChem (CID 6730936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).