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

C38H57N3O6Si — CID 23984441

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

(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one (PubChem CID 23984441) has the molecular formula C38H57N3O6Si and a molecular weight of 679.97 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23984441
• Molecular Formula: C38H57N3O6Si
• Molecular Weight: 679.97 g/mol
• Exact Mass: 679.40
• IUPAC Name: (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one
• SMILES: CC(C)=CCC/C(C)=C/CN1C(=O)[C@@]2(O[C@@H](CC(=O)N3CCC[C@H]3CO)[C@H]([Si](C)(C)O)[C@H]2C)c2cc(N3CCCCCCC3=O)ccc21
• InChI: InChI=1S/C38H57N3O6Si/c1-26(2)13-11-14-27(3)19-22-41-32-18-17-29(39-20-10-8-7-9-16-34(39)43)23-31(32)38(37(41)45)28(4)36(48(5,6)46)33(47-38)24-35(44)40-21-12-15-30(40)25-42/h13,17-19,23,28,30,33,36,42,46H,7-12,14-16,20-22,24-25H2,1-6H3/b27-19+/t28-,30+,33+,36-,38+/m1/s1
• InChIKey: CTJPBEYIHBHYTL-ZJDCDVRESA-N
• XLogP: 6.19
• TPSA: 110.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	679.97
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one (CID 23984441) is (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one.

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

The canonical SMILES for (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one is CC(C)=CCC/C(C)=C/CN1C(=O)[C@@]2(O[C@@H](CC(=O)N3CCC[C@H]3CO)[C@H]([Si](C)(C)O)[C@H]2C)c2cc(N3CCCCCCC3=O)ccc21.

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

The InChIKey is CTJPBEYIHBHYTL-ZJDCDVRESA-N. The full InChI is InChI=1S/C38H57N3O6Si/c1-26(2)13-11-14-27(3)19-22-41-32-18-17-29(39-20-10-8-7-9-16-34(39)43)23-31(32)38(37(41)45)28(4)36(48(5,6)46)33(47-38)24-35(44)40-21-12-15-30(40)25-42/h13,17-19,23,28,30,33,36,42,46H,7-12,14-16,20-22,24-25H2,1-6H3/b27-19+/t28-,30+,33+,36-,38+/m1/s1.

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

(3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one has a molecular weight of 679.97 g/mol, XLogP of 6.19, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-1-[(2E)-3,7-dimethylocta-2,6-dienyl]-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-3'-methyl-5-(2-oxoazocan-1-yl)spiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23984441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).