(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one

C34H40N4O9Si — CID 23845842

About (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one

(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (PubChem CID 23845842) has the molecular formula C34H40N4O9Si and a molecular weight of 676.80 g/mol. Its IUPAC name is (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one.

Molecular Properties

• Compound Name: (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
• PubChem CID: 23845842
• Molecular Formula: C34H40N4O9Si
• Molecular Weight: 676.80 g/mol
• Exact Mass: 676.26
• IUPAC Name: (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one
• SMILES: COc1cccn(-c2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5CCC[C@H]5CO)[C@H]([Si](C)(C)O)[C@H]4C)c4cc([N+](=O)[O-])ccc43)c2)c1=O
• InChI: InChI=1S/C34H40N4O9Si/c1-21-31(48(3,4)45)29(18-30(40)35-14-6-10-25(35)20-39)47-34(21)26-17-24(38(43)44)12-13-27(26)37(33(34)42)19-22-8-5-9-23(16-22)36-15-7-11-28(46-2)32(36)41/h5,7-9,11-13,15-17,21,25,29,31,39,45H,6,10,14,18-20H2,1-4H3/t21-,25+,29+,31-,34+/m1/s1
• InChIKey: YSMJLIXEIOHKRD-QFJOLKLQSA-N
• XLogP: 3.47
• TPSA: 164.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	676.80
LogP ≤ 5	3.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

The IUPAC name of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one (CID 23845842) is (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one.

What is the SMILES notation for (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

The canonical SMILES for (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one is COc1cccn(-c2cccc(CN3C(=O)[C@@]4(O[C@@H](CC(=O)N5CCC[C@H]5CO)[C@H]([Si](C)(C)O)[C@H]4C)c4cc([N+](=O)[O-])ccc43)c2)c1=O.

What is the InChIKey of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

The InChIKey is YSMJLIXEIOHKRD-QFJOLKLQSA-N. The full InChI is InChI=1S/C34H40N4O9Si/c1-21-31(48(3,4)45)29(18-30(40)35-14-6-10-25(35)20-39)47-34(21)26-17-24(38(43)44)12-13-27(26)37(33(34)42)19-22-8-5-9-23(16-22)36-15-7-11-28(46-2)32(36)41/h5,7-9,11-13,15-17,21,25,29,31,39,45H,6,10,14,18-20H2,1-4H3/t21-,25+,29+,31-,34+/m1/s1.

What are the key properties of (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one?

(3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one has a molecular weight of 676.80 g/mol, XLogP of 3.47, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,3'S,4'R,5'S)-4'-[hydroxy(dimethyl)silyl]-5'-[2-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-oxoethyl]-1-[[3-(3-methoxy-2-oxo-1-pyridinyl)phenyl]methyl]-3'-methyl-5-nitrospiro[indole-3,2'-oxolane]-2-one is sourced from PubChem (CID 23845842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).