N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide

C39H53N3O7Si — CID 23786909

About N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide

N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (PubChem CID 23786909) has the molecular formula C39H53N3O7Si and a molecular weight of 703.95 g/mol. Its IUPAC name is N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

Molecular Properties

• Compound Name: N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
• PubChem CID: 23786909
• Molecular Formula: C39H53N3O7Si
• Molecular Weight: 703.95 g/mol
• Exact Mass: 703.37
• IUPAC Name: N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide
• SMILES: COc1ccc(C(=O)Nc2ccc3c(c2)[C@@]2(O[C@H](CC(=O)N4CCC[C@H]4CO)[C@@H]([Si](C)(C)O)[C@@H]2C)C(=O)N3C/C=C(\C)CCC=C(C)C)cc1
• InChI: InChI=1S/C39H53N3O7Si/c1-25(2)10-8-11-26(3)19-21-42-33-18-15-29(40-37(45)28-13-16-31(48-5)17-14-28)22-32(33)39(38(42)46)27(4)36(50(6,7)47)34(49-39)23-35(44)41-20-9-12-30(41)24-43/h10,13-19,22,27,30,34,36,43,47H,8-9,11-12,20-21,23-24H2,1-7H3,(H,40,45)/b26-19+/t27-,30-,34+,36-,39+/m0/s1
• InChIKey: WIPQQSLJPKYAID-QVOLGUKASA-N
• XLogP: 6.16
• TPSA: 128.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.95
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The IUPAC name of N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide (CID 23786909) is N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide.

What is the SMILES notation for N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The canonical SMILES for N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2ccc3c(c2)[C@@]2(O[C@H](CC(=O)N4CCC[C@H]4CO)[C@@H]([Si](C)(C)O)[C@@H]2C)C(=O)N3C/C=C(\C)CCC=C(C)C)cc1.

What is the InChIKey of N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

The InChIKey is WIPQQSLJPKYAID-QVOLGUKASA-N. The full InChI is InChI=1S/C39H53N3O7Si/c1-25(2)10-8-11-26(3)19-21-42-33-18-15-29(40-37(45)28-13-16-31(48-5)17-14-28)22-32(33)39(38(42)46)27(4)36(50(6,7)47)34(49-39)23-35(44)41-20-9-12-30(41)24-43/h10,13-19,22,27,30,34,36,43,47H,8-9,11-12,20-21,23-24H2,1-7H3,(H,40,45)/b26-19+/t27-,30-,34+,36-,39+/m0/s1.

What are the key properties of N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide?

N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide has a molecular weight of 703.95 g/mol, XLogP of 6.16, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-4-methoxybenzamide is sourced from PubChem (CID 23786909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).