(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

C49H51N3O6 — CID 6729339

About (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione

(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (PubChem CID 6729339) has the molecular formula C49H51N3O6 and a molecular weight of 777.96 g/mol. Its IUPAC name is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

Molecular Properties

• Compound Name: (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• PubChem CID: 6729339
• Molecular Formula: C49H51N3O6
• Molecular Weight: 777.96 g/mol
• Exact Mass: 777.38
• IUPAC Name: (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione
• SMILES: O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccc(C#CC5(O)CCCCCC5)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12
• InChI: InChI=1S/C49H51N3O6/c53-37-23-21-36(22-24-37)44-49(38-32-33(20-25-39(38)50-47(49)56)26-29-48(57)27-12-2-3-13-28-48)40(45(54)51-30-14-4-1-5-15-31-51)42-46(55)58-43(35-18-10-7-11-19-35)41(52(42)44)34-16-8-6-9-17-34/h6-11,16-25,32,40-44,53,57H,1-5,12-15,27-28,30-31H2,(H,50,56)/t40-,41-,42-,43+,44+,49-/m1/s1
• InChIKey: ORBPNYVGPYOKTH-VBDDDCDZSA-N
• XLogP: 7.89
• TPSA: 119.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	777.96
LogP ≤ 5	7.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione (CID 6729339) is (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione.

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

The canonical SMILES for (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)Nc4ccc(C#CC5(O)CCCCCC5)cc43)[C@@H](C(=O)N3CCCCCCC3)[C@H]12.

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

The InChIKey is ORBPNYVGPYOKTH-VBDDDCDZSA-N. The full InChI is InChI=1S/C49H51N3O6/c53-37-23-21-36(22-24-37)44-49(38-32-33(20-25-39(38)50-47(49)56)26-29-48(57)27-12-2-3-13-28-48)40(45(54)51-30-14-4-1-5-15-31-51)42-46(55)58-43(35-18-10-7-11-19-35)41(52(42)44)34-16-8-6-9-17-34/h6-11,16-25,32,40-44,53,57H,1-5,12-15,27-28,30-31H2,(H,50,56)/t40-,41-,42-,43+,44+,49-/m1/s1.

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

(3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione has a molecular weight of 777.96 g/mol, XLogP of 7.89, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,6'S,8'R,8'aR)-8'-(azocane-1-carbonyl)-5-[2-(1-hydroxycycloheptyl)ethynyl]-6'-(4-hydroxyphenyl)-3',4'-diphenylspiro[1H-indole-3,7'-4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine]-1',2-dione is sourced from PubChem (CID 6729339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).