[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate

C33H49NO9 — CID 11433416

About [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate

[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate (PubChem CID 11433416) has the molecular formula C33H49NO9 and a molecular weight of 603.75 g/mol. Its IUPAC name is [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate.

Molecular Properties

• Compound Name: [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate
• PubChem CID: 11433416
• Molecular Formula: C33H49NO9
• Molecular Weight: 603.75 g/mol
• Exact Mass: 603.34
• IUPAC Name: [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate
• SMILES: CCCCCCCCOC(=O)OC[C@H]1O[C@@H](Oc2cn(C3CCOC3)c(C)c2Cc2ccc(CC)cc2)[C@H](O)[C@@H](O)[C@@H]1O
• InChI: InChI=1S/C33H49NO9/c1-4-6-7-8-9-10-16-40-33(38)41-21-28-29(35)30(36)31(37)32(43-28)42-27-19-34(25-15-17-39-20-25)22(3)26(27)18-24-13-11-23(5-2)12-14-24/h11-14,19,25,28-32,35-37H,4-10,15-18,20-21H2,1-3H3/t25?,28-,29-,30+,31-,32-/m1/s1
• InChIKey: BBAYJLHDSCWULJ-ASSZPPITSA-N
• XLogP: 4.61
• TPSA: 128.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 15
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.75
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate?

The IUPAC name of [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate (CID 11433416) is [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate.

What is the SMILES notation for [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate?

The canonical SMILES for [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate is CCCCCCCCOC(=O)OC[C@H]1O[C@@H](Oc2cn(C3CCOC3)c(C)c2Cc2ccc(CC)cc2)[C@H](O)[C@@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate?

The InChIKey is BBAYJLHDSCWULJ-ASSZPPITSA-N. The full InChI is InChI=1S/C33H49NO9/c1-4-6-7-8-9-10-16-40-33(38)41-21-28-29(35)30(36)31(37)32(43-28)42-27-19-34(25-15-17-39-20-25)22(3)26(27)18-24-13-11-23(5-2)12-14-24/h11-14,19,25,28-32,35-37H,4-10,15-18,20-21H2,1-3H3/t25?,28-,29-,30+,31-,32-/m1/s1.

What are the key properties of [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate?

[(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate has a molecular weight of 603.75 g/mol, XLogP of 4.61, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4S,5R,6S)-6-[4-[(4-ethylphenyl)methyl]-5-methyl-1-(oxolan-3-yl)pyrrol-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methyl octyl carbonate is sourced from PubChem (CID 11433416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).