(3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid

C49H43N3O10 — CID 6731978

About (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[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)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (PubChem CID 6731978) has the molecular formula C49H43N3O10 and a molecular weight of 833.89 g/mol. Its IUPAC name is (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[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)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• PubChem CID: 6731978
• Molecular Formula: C49H43N3O10
• Molecular Weight: 833.89 g/mol
• Exact Mass: 833.29
• IUPAC Name: (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid
• SMILES: COC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](C(=O)O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)C(C)C
• InChI: InChI=1S/C49H43N3O10/c1-28(2)39(45(56)61-4)50-48(59)51-37-26-19-30(16-15-29-17-24-35(60-3)25-18-29)27-36(37)49(47(51)58)38(44(54)55)41-46(57)62-42(32-13-9-6-10-14-32)40(31-11-7-5-8-12-31)52(41)43(49)33-20-22-34(53)23-21-33/h5-14,17-28,38-43,53H,1-4H3,(H,50,59)(H,54,55)/t38-,39-,40-,41-,42+,43+,49-/m0/s1
• InChIKey: SBILUWUYSIIMRV-KPGRPZRPSA-N
• XLogP: 6.46
• TPSA: 172.01 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.89
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

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)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[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)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid (CID 6731978) is (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[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)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[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)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is COC(=O)[C@@H](NC(=O)N1C(=O)[C@@]2(c3cc(C#Cc4ccc(OC)cc4)ccc31)[C@H](C(=O)O)[C@H]1C(=O)O[C@H](c3ccccc3)[C@H](c3ccccc3)N1[C@@H]2c1ccc(O)cc1)C(C)C.

What is the InChIKey of (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid?

The InChIKey is SBILUWUYSIIMRV-KPGRPZRPSA-N. The full InChI is InChI=1S/C49H43N3O10/c1-28(2)39(45(56)61-4)50-48(59)51-37-26-19-30(16-15-29-17-24-35(60-3)25-18-29)27-36(37)49(47(51)58)38(44(54)55)41-46(57)62-42(32-13-9-6-10-14-32)40(31-11-7-5-8-12-31)52(41)43(49)33-20-22-34(53)23-21-33/h5-14,17-28,38-43,53H,1-4H3,(H,50,59)(H,54,55)/t38-,39-,40-,41-,42+,43+,49-/m0/s1.

What are the key properties of (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[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)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid has a molecular weight of 833.89 g/mol, XLogP of 6.46, 8 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,4S,6R,7R,8S,8aS)-6-(4-hydroxyphenyl)-1'-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-5'-[2-(4-methoxyphenyl)ethynyl]-1,2'-dioxo-3,4-diphenylspiro[4,6,8,8a-tetrahydro-3H-pyrrolo[2,1-c][1,4]oxazine-7,3'-indole]-8-carboxylic acid is sourced from PubChem (CID 6731978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).