N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide

C46H56N6O5Si — CID 23928336

About N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide

N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide (PubChem CID 23928336) has the molecular formula C46H56N6O5Si and a molecular weight of 801.08 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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide.

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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide
• PubChem CID: 23928336
• Molecular Formula: C46H56N6O5Si
• Molecular Weight: 801.08 g/mol
• Exact Mass: 800.41
• IUPAC Name: N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide
• SMILES: CC(C)=CCC/C(C)=C/CN1C(=O)[C@]2(O[C@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@@H]([Si](C)(C)O)[C@@H]2C)c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21
• InChI: InChI=1S/C46H56N6O5Si/c1-30(2)13-12-14-31(3)21-24-52-41-20-19-35(48-43(54)25-34-27-47-39-18-11-10-17-36(34)39)26-38(41)46(45(52)55)32(4)44(58(5,6)56)42(57-46)22-23-51-28-40(49-50-51)37(29-53)33-15-8-7-9-16-33/h7-11,13,15-21,26-28,32,37,42,44,47,53,56H,12,14,22-25,29H2,1-6H3,(H,48,54)/b31-21+/t32-,37?,42+,44-,46+/m0/s1
• InChIKey: FMMKTLNBSBYLKO-DXAYHTEVSA-N
• XLogP: 7.99
• TPSA: 145.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	801.08
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide?

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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide (CID 23928336) is N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide.

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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide?

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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide is CC(C)=CCC/C(C)=C/CN1C(=O)[C@]2(O[C@H](CCn3cc(C(CO)c4ccccc4)nn3)[C@@H]([Si](C)(C)O)[C@@H]2C)c2cc(NC(=O)Cc3c[nH]c4ccccc34)ccc21.

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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide?

The InChIKey is FMMKTLNBSBYLKO-DXAYHTEVSA-N. The full InChI is InChI=1S/C46H56N6O5Si/c1-30(2)13-12-14-31(3)21-24-52-41-20-19-35(48-43(54)25-34-27-47-39-18-11-10-17-36(34)39)26-38(41)46(45(52)55)32(4)44(58(5,6)56)42(57-46)22-23-51-28-40(49-50-51)37(29-53)33-15-8-7-9-16-33/h7-11,13,15-21,26-28,32,37,42,44,47,53,56H,12,14,22-25,29H2,1-6H3,(H,48,54)/b31-21+/t32-,37?,42+,44-,46+/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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide?

N-[(3R,3'R,4'S,5'R)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide has a molecular weight of 801.08 g/mol, XLogP of 7.99, 15 rotatable bonds, 4 hydrogen bond donors, and 8 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-[4-(2-hydroxy-1-phenylethyl)triazol-1-yl]ethyl]-3'-methyl-2-oxospiro[indole-3,2'-oxolane]-5-yl]-2-(1H-indol-3-yl)acetamide is sourced from PubChem (CID 23928336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).