(3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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

C46H39N3O8 — CID 6730824

About (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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

(3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 6730824) has the molecular formula C46H39N3O8 and a molecular weight of 761.83 g/mol. Its IUPAC name is (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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: (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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: 6730824
• Molecular Formula: C46H39N3O8
• Molecular Weight: 761.83 g/mol
• Exact Mass: 761.27
• IUPAC Name: (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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#CCCO)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)O)c1ccccc1
• InChI: InChI=1S/C46H39N3O8/c1-28(30-14-5-2-6-15-30)47-45(56)48-36-25-20-29(13-11-12-26-50)27-35(36)46(44(48)55)37(42(52)53)39-43(54)57-40(32-18-9-4-10-19-32)38(31-16-7-3-8-17-31)49(39)41(46)33-21-23-34(51)24-22-33/h2-10,14-25,27-28,37-41,50-51H,12,26H2,1H3,(H,47,56)(H,52,53)/t28-,37-,38-,39-,40+,41+,46-/m1/s1
• InChIKey: LRHONUCFUURDEG-PSURCNEWSA-N
• XLogP: 6.35
• TPSA: 156.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	761.83
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
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 (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 6730824) is (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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#CCCO)ccc31)[C@H](c1ccc(O)cc1)N1[C@H](c3ccccc3)[C@H](c3ccccc3)OC(=O)[C@H]1[C@@H]2C(=O)O)c1ccccc1.

What is the InChIKey of (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 LRHONUCFUURDEG-PSURCNEWSA-N. The full InChI is InChI=1S/C46H39N3O8/c1-28(30-14-5-2-6-15-30)47-45(56)48-36-25-20-29(13-11-12-26-50)27-35(36)46(44(48)55)37(42(52)53)39-43(54)57-40(32-18-9-4-10-19-32)38(31-16-7-3-8-17-31)49(39)41(46)33-21-23-34(51)24-22-33/h2-10,14-25,27-28,37-41,50-51H,12,26H2,1H3,(H,47,56)(H,52,53)/t28-,37-,38-,39-,40+,41+,46-/m1/s1.

What are the key properties of (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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?

(3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 761.83 g/mol, XLogP of 6.35, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-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 6730824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).