(3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

C52H47N3O8 — CID 6731290

About (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

(3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 6731290) has the molecular formula C52H47N3O8 and a molecular weight of 841.96 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

Molecular Properties

• Compound Name: (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• PubChem CID: 6731290
• Molecular Formula: C52H47N3O8
• Molecular Weight: 841.96 g/mol
• Exact Mass: 841.34
• IUPAC Name: (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• SMILES: C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1)c1ccccc1
• InChI: InChI=1S/C52H47N3O8/c1-33(36-16-8-3-9-17-36)53-51(61)54-42-29-24-35(23-22-34-14-6-2-7-15-34)32-41(42)52(50(54)60)43(48(57)58)45-49(59)63-46(38-20-12-5-13-21-38)44(37-18-10-4-11-19-37)55(45)47(52)39-25-27-40(28-26-39)62-31-30-56/h3-5,8-14,16-21,24-29,32-33,43-47,56H,2,6-7,15,30-31H2,1H3,(H,53,61)(H,57,58)/t33-,43+,44+,45+,46-,47-,52+/m1/s1
• InChIKey: GXJOJZBDDDIDHT-JPRUPPSQSA-N
• XLogP: 8.13
• TPSA: 145.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.96
LogP ≤ 5	8.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The IUPAC name of (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 6731290) is (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid.

What is the SMILES notation for (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The canonical SMILES for (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is C[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#CC4=CCCCC4)ccc31)[C@H](C(=O)O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(OCCO)cc1)c1ccccc1.

What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The InChIKey is GXJOJZBDDDIDHT-JPRUPPSQSA-N. The full InChI is InChI=1S/C52H47N3O8/c1-33(36-16-8-3-9-17-36)53-51(61)54-42-29-24-35(23-22-34-14-6-2-7-15-34)32-41(42)52(50(54)60)43(48(57)58)45-49(59)63-46(38-20-12-5-13-21-38)44(37-18-10-4-11-19-37)55(45)47(52)39-25-27-40(28-26-39)62-31-30-56/h3-5,8-14,16-21,24-29,32-33,43-47,56H,2,6-7,15,30-31H2,1H3,(H,53,61)(H,57,58)/t33-,43+,44+,45+,46-,47-,52+/m1/s1.

What are the key properties of (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

(3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid has a molecular weight of 841.96 g/mol, XLogP of 8.13, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,7R,8S,8aS)-5'-[2-(cyclohexen-1-yl)ethynyl]-6-[4-(2-hydroxyethoxy)phenyl]-1,2'-dioxo-3,4-diphenyl-1'-[[(1R)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is sourced from PubChem (CID 6731290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).