(2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol

C33H48NO5+ — CID 163159553

About (2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol

(2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol (PubChem CID 163159553) has the molecular formula C33H48NO5+ and a molecular weight of 538.75 g/mol. Its IUPAC name is (2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol.

Molecular Properties

• Compound Name: (2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol
• PubChem CID: 163159553
• Molecular Formula: C33H48NO5+
• Molecular Weight: 538.75 g/mol
• Exact Mass: 538.35
• IUPAC Name: (2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol
• SMILES: CCCCC1C=C[C-](CCc2ccc(O)c(OCCC3=C[C+]([C@H](CC[C@H](O)[C@H](C)O)C4CCCC4)C=N3)c2)[OH+]1
• InChI: InChI=1S/C33H47NO5/c1-3-4-9-28-13-14-29(39-28)12-10-24-11-16-32(37)33(20-24)38-19-18-27-21-26(22-34-27)30(25-7-5-6-8-25)15-17-31(36)23(2)35/h11,13-14,16,20-23,25,28,30-31,35-36,39H,3-10,12,15,17-19H2,1-2H3/p+1/t23-,28?,30+,31-/m0/s1
• InChIKey: WRIBWQVNHNAQRF-UZWMNVROSA-O
• XLogP: 6.15
• TPSA: 95.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.75
LogP ≤ 5	6.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol?

The IUPAC name of (2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol (CID 163159553) is (2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol.

What is the SMILES notation for (2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol?

The canonical SMILES for (2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol is CCCCC1C=C[C-](CCc2ccc(O)c(OCCC3=C[C+]([C@H](CC[C@H](O)[C@H](C)O)C4CCCC4)C=N3)c2)[OH+]1.

What is the InChIKey of (2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol?

The InChIKey is WRIBWQVNHNAQRF-UZWMNVROSA-O. The full InChI is InChI=1S/C33H47NO5/c1-3-4-9-28-13-14-29(39-28)12-10-24-11-16-32(37)33(20-24)38-19-18-27-21-26(22-34-27)30(25-7-5-6-8-25)15-17-31(36)23(2)35/h11,13-14,16,20-23,25,28,30-31,35-36,39H,3-10,12,15,17-19H2,1-2H3/p+1/t23-,28?,30+,31-/m0/s1.

What are the key properties of (2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol?

(2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol has a molecular weight of 538.75 g/mol, XLogP of 6.15, 16 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,6S)-6-[5-[2-[5-[2-(2-butyl-2H-furan-1-ium-5-id-5-yl)ethyl]-2-hydroxyphenoxy]ethyl]pyrrol-3-ylium-3-yl]-6-cyclopentylhexane-2,3-diol is sourced from PubChem (CID 163159553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).