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

C53H47N3O9 — CID 71049677

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

(3S,6S,7S,8R,8aR)-3-cyclohexa-2,4-dien-1-yl-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-4-phenyl-1'-[[(1S)-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 71049677) has the molecular formula C53H47N3O9 and a molecular weight of 869.97 g/mol. Its IUPAC name is (3S,6S,7S,8R,8aR)-3-cyclohexa-2,4-dien-1-yl-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-4-phenyl-1'-[[(1S)-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,6S,7S,8R,8aR)-3-cyclohexa-2,4-dien-1-yl-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-4-phenyl-1'-[[(1S)-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: 71049677
• Molecular Formula: C53H47N3O9
• Molecular Weight: 869.97 g/mol
• Exact Mass: 869.33
• IUPAC Name: (3S,6S,7S,8R,8aR)-3-cyclohexa-2,4-dien-1-yl-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-4-phenyl-1'-[[(1S)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• SMILES: COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@@H](C)c3ccccc3)[C@H](c3cccc(OCCO)c3)N3C(c4ccccc4)[C@H](C4C=CC=CC4)OC(=O)[C@H]3[C@@H]2C(=O)O)cc1
• InChI: InChI=1S/C53H47N3O9/c1-33(36-13-6-3-7-14-36)54-52(62)55-43-28-25-35(22-21-34-23-26-40(63-2)27-24-34)31-42(43)53(51(55)61)44(49(58)59)46-50(60)65-47(38-17-10-5-11-18-38)45(37-15-8-4-9-16-37)56(46)48(53)39-19-12-20-41(32-39)64-30-29-57/h3-17,19-20,23-28,31-33,38,44-48,57H,18,29-30H2,1-2H3,(H,54,62)(H,58,59)/t33-,38?,44+,45?,46+,47-,48-,53+/m0/s1
• InChIKey: ULARUINGDLVDHG-MLBWEVAASA-N
• XLogP: 7.45
• TPSA: 154.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.97
LogP ≤ 5	7.45
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7S,8R,8aR)-3-cyclohexa-2,4-dien-1-yl-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-4-phenyl-1'-[[(1S)-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,6S,7S,8R,8aR)-3-cyclohexa-2,4-dien-1-yl-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-4-phenyl-1'-[[(1S)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 71049677) is (3S,6S,7S,8R,8aR)-3-cyclohexa-2,4-dien-1-yl-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-4-phenyl-1'-[[(1S)-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,6S,7S,8R,8aR)-3-cyclohexa-2,4-dien-1-yl-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-4-phenyl-1'-[[(1S)-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,6S,7S,8R,8aR)-3-cyclohexa-2,4-dien-1-yl-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-4-phenyl-1'-[[(1S)-1-phenylethyl]carbamoyl]spiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is COc1ccc(C#Cc2ccc3c(c2)[C@]2(C(=O)N3C(=O)N[C@@H](C)c3ccccc3)[C@H](c3cccc(OCCO)c3)N3C(c4ccccc4)[C@H](C4C=CC=CC4)OC(=O)[C@H]3[C@@H]2C(=O)O)cc1.

What is the InChIKey of (3S,6S,7S,8R,8aR)-3-cyclohexa-2,4-dien-1-yl-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-4-phenyl-1'-[[(1S)-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 ULARUINGDLVDHG-MLBWEVAASA-N. The full InChI is InChI=1S/C53H47N3O9/c1-33(36-13-6-3-7-14-36)54-52(62)55-43-28-25-35(22-21-34-23-26-40(63-2)27-24-34)31-42(43)53(51(55)61)44(49(58)59)46-50(60)65-47(38-17-10-5-11-18-38)45(37-15-8-4-9-16-37)56(46)48(53)39-19-12-20-41(32-39)64-30-29-57/h3-17,19-20,23-28,31-33,38,44-48,57H,18,29-30H2,1-2H3,(H,54,62)(H,58,59)/t33-,38?,44+,45?,46+,47-,48-,53+/m0/s1.

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

(3S,6S,7S,8R,8aR)-3-cyclohexa-2,4-dien-1-yl-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-4-phenyl-1'-[[(1S)-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 869.97 g/mol, XLogP of 7.45, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,7S,8R,8aR)-3-cyclohexa-2,4-dien-1-yl-6-[3-(2-hydroxyethoxy)phenyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-4-phenyl-1'-[[(1S)-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 71049677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).