2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol

C39H56N2O5 — CID 163175314

About 2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol

2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol (PubChem CID 163175314) has the molecular formula C39H56N2O5 and a molecular weight of 632.89 g/mol. Its IUPAC name is 2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol.

Molecular Properties

• Compound Name: 2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol
• PubChem CID: 163175314
• Molecular Formula: C39H56N2O5
• Molecular Weight: 632.89 g/mol
• Exact Mass: 632.42
• IUPAC Name: 2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol
• SMILES: CCCCC1OC(CCc2ccc(O)c(OCC[C+]3C=C4C(=N3)CC3(CCCC3)[C@@H]3CCC[C@@H]3[C@@H]4CNC[C@H](C)O)c2)=C[C-]1CO
• InChI: InChI=1S/C39H56N2O5/c1-3-4-10-37-28(25-42)20-30(46-37)13-11-27-12-14-36(44)38(19-27)45-18-15-29-21-32-33(24-40-23-26(2)43)31-8-7-9-34(31)39(16-5-6-17-39)22-35(32)41-29/h12,14,19-21,26,31,33-34,37,40,42-44H,3-11,13,15-18,22-25H2,1-2H3/t26-,31+,33-,34+,37?/m0/s1
• InChIKey: XAFTVQPDKBKYID-SSDSTSOWSA-N
• XLogP: 7.01
• TPSA: 103.54 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.89
LogP ≤ 5	7.01
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 2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol?

The IUPAC name of 2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol (CID 163175314) is 2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol.

What is the SMILES notation for 2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol?

The canonical SMILES for 2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol is CCCCC1OC(CCc2ccc(O)c(OCC[C+]3C=C4C(=N3)CC3(CCCC3)[C@@H]3CCC[C@@H]3[C@@H]4CNC[C@H](C)O)c2)=C[C-]1CO.

What is the InChIKey of 2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol?

The InChIKey is XAFTVQPDKBKYID-SSDSTSOWSA-N. The full InChI is InChI=1S/C39H56N2O5/c1-3-4-10-37-28(25-42)20-30(46-37)13-11-27-12-14-36(44)38(19-27)45-18-15-29-21-32-33(24-40-23-26(2)43)31-8-7-9-34(31)39(16-5-6-17-39)22-35(32)41-29/h12,14,19-21,26,31,33-34,37,40,42-44H,3-11,13,15-18,22-25H2,1-2H3/t26-,31+,33-,34+,37?/m0/s1.

What are the key properties of 2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol?

2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol has a molecular weight of 632.89 g/mol, XLogP of 7.01, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-2-ylium-5,1'-cyclopentane]-2-yl]ethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-3-id-5-yl]ethyl]phenol is sourced from PubChem (CID 163175314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).