7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate

C32H55NO9S — CID 57266860

About 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate

7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate (PubChem CID 57266860) has the molecular formula C32H55NO9S and a molecular weight of 629.86 g/mol. Its IUPAC name is 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate.

Molecular Properties

• Compound Name: 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate
• PubChem CID: 57266860
• Molecular Formula: C32H55NO9S
• Molecular Weight: 629.86 g/mol
• Exact Mass: 629.36
• IUPAC Name: 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate
• SMILES: CCCCC[C@@H](C=C[C@@H]1[C@@H](CC=CCCCCOC(=O)NS(C)(=O)=O)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1
• InChI: InChI=1S/C32H55NO9S/c1-3-4-8-15-25(41-30-17-10-13-21-38-30)19-20-27-26(28(34)24-29(27)42-31-18-11-14-22-39-31)16-9-6-5-7-12-23-40-32(35)33-43(2,36)37/h6,9,19-20,25-31,34H,3-5,7-8,10-18,21-24H2,1-2H3,(H,33,35)/t25-,26+,27+,28-,29+,30?,31?/m0/s1
• InChIKey: BIMIYOQENJEUGR-UZLKKCGHSA-N
• XLogP: 5.75
• TPSA: 129.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.86
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate?

The IUPAC name of 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate (CID 57266860) is 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate.

What is the SMILES notation for 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate?

The canonical SMILES for 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate is CCCCC[C@@H](C=C[C@@H]1[C@@H](CC=CCCCCOC(=O)NS(C)(=O)=O)[C@@H](O)C[C@H]1OC1CCCCO1)OC1CCCCO1.

What is the InChIKey of 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate?

The InChIKey is BIMIYOQENJEUGR-UZLKKCGHSA-N. The full InChI is InChI=1S/C32H55NO9S/c1-3-4-8-15-25(41-30-17-10-13-21-38-30)19-20-27-26(28(34)24-29(27)42-31-18-11-14-22-39-31)16-9-6-5-7-12-23-40-32(35)33-43(2,36)37/h6,9,19-20,25-31,34H,3-5,7-8,10-18,21-24H2,1-2H3,(H,33,35)/t25-,26+,27+,28-,29+,30?,31?/m0/s1.

What are the key properties of 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate?

7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate has a molecular weight of 629.86 g/mol, XLogP of 5.75, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[(1R,2R,3R,5S)-5-hydroxy-3-(oxan-2-yloxy)-2-[(3S)-3-(oxan-2-yloxy)oct-1-enyl]cyclopentyl]hept-5-enyl N-methylsulfonylcarbamate is sourced from PubChem (CID 57266860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).