4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol

C31H46N2O5 — CID 163142624

About 4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol

4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol (PubChem CID 163142624) has the molecular formula C31H46N2O5 and a molecular weight of 526.72 g/mol. Its IUPAC name is 4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol.

Molecular Properties

• Compound Name: 4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol
• PubChem CID: 163142624
• Molecular Formula: C31H46N2O5
• Molecular Weight: 526.72 g/mol
• Exact Mass: 526.34
• IUPAC Name: 4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol
• SMILES: CCCCC1[CH-]C=C(CCc2ccc(O)c(OCC[C+]3C=C([C@H](C)[C@H](CCCO)NC[C@H](C)O)C=N3)c2)O1
• InChI: InChI=1S/C31H46N2O5/c1-4-5-7-27-12-13-28(38-27)11-9-24-10-14-30(36)31(18-24)37-17-15-26-19-25(21-32-26)23(3)29(8-6-16-34)33-20-22(2)35/h10,12-14,18-19,21-23,27,29,33-36H,4-9,11,15-17,20H2,1-3H3/t22-,23-,27?,29-/m0/s1
• InChIKey: KISUXXYVJROREP-JKALJKEGSA-N
• XLogP: 5.06
• TPSA: 103.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.72
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol?

The IUPAC name of 4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol (CID 163142624) is 4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol.

What is the SMILES notation for 4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol?

The canonical SMILES for 4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol is CCCCC1[CH-]C=C(CCc2ccc(O)c(OCC[C+]3C=C([C@H](C)[C@H](CCCO)NC[C@H](C)O)C=N3)c2)O1.

What is the InChIKey of 4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol?

The InChIKey is KISUXXYVJROREP-JKALJKEGSA-N. The full InChI is InChI=1S/C31H46N2O5/c1-4-5-7-27-12-13-28(38-27)11-9-24-10-14-30(36)31(18-24)37-17-15-26-19-25(21-32-26)23(3)29(8-6-16-34)33-20-22(2)35/h10,12-14,18-19,21-23,27,29,33-36H,4-9,11,15-17,20H2,1-3H3/t22-,23-,27?,29-/m0/s1.

What are the key properties of 4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol?

4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol has a molecular weight of 526.72 g/mol, XLogP of 5.06, 18 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-butyl-2,3-dihydrofuran-3-id-5-yl)ethyl]-2-[2-[4-[(2S,3S)-6-hydroxy-3-[[(2S)-2-hydroxypropyl]amino]hexan-2-yl]pyrrol-2-ylium-2-yl]ethoxy]phenol is sourced from PubChem (CID 163142624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).