(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

C53H44N4O11 — CID 6730838

About (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate

(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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 6730838) has the molecular formula C53H44N4O11 and a molecular weight of 912.95 g/mol. Its IUPAC name is (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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: (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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: 6730838
• Molecular Formula: C53H44N4O11
• Molecular Weight: 912.95 g/mol
• Exact Mass: 912.30
• IUPAC Name: (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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: O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)c4ccc(C#CCCO)cc43)[C@@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]12
• InChI: InChI=1S/C53H44N4O11/c58-29-11-10-12-33-21-28-42-41(30-33)53(51(63)55(42)52(64)67-32-34-19-24-39(25-20-34)57(65)66)44(49(61)54-31-43(60)35-13-4-1-5-14-35)46-50(62)68-47(37-17-8-3-9-18-37)45(36-15-6-2-7-16-36)56(46)48(53)38-22-26-40(59)27-23-38/h1-9,13-28,30,43-48,58-60H,11,29,31-32H2,(H,54,61)/t43-,44+,45+,46+,47-,48-,53+/m0/s1
• InChIKey: ISDQAJFPGICTDT-UMUBBPFZSA-N
• XLogP: 6.89
• TPSA: 209.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.95
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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 (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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 6730838) is (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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 (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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 (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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 O=C1O[C@@H](c2ccccc2)[C@@H](c2ccccc2)N2[C@@H](c3ccc(O)cc3)[C@]3(C(=O)N(C(=O)OCc4ccc([N+](=O)[O-])cc4)c4ccc(C#CCCO)cc43)[C@@H](C(=O)NC[C@H](O)c3ccccc3)[C@H]12.

What is the InChIKey of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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 ISDQAJFPGICTDT-UMUBBPFZSA-N. The full InChI is InChI=1S/C53H44N4O11/c58-29-11-10-12-33-21-28-42-41(30-33)53(51(63)55(42)52(64)67-32-34-19-24-39(25-20-34)57(65)66)44(49(61)54-31-43(60)35-13-4-1-5-14-35)46-50(62)68-47(37-17-8-3-9-18-37)45(36-15-6-2-7-16-36)56(46)48(53)38-22-26-40(59)27-23-38/h1-9,13-28,30,43-48,58-60H,11,29,31-32H2,(H,54,61)/t43-,44+,45+,46+,47-,48-,53+/m0/s1.

What are the key properties of (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-1'-carboxylate?

(4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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 912.95 g/mol, XLogP of 6.89, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (4-nitrophenyl)methyl (3S,4R,6S,7S,8R,8aR)-5'-(4-hydroxybut-1-ynyl)-6-(4-hydroxyphenyl)-8-[[(2R)-2-hydroxy-2-phenylethyl]carbamoyl]-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 6730838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).