2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol

C46H69N3O6 — CID 162832535

About 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol

2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol (PubChem CID 162832535) has the molecular formula C46H69N3O6 and a molecular weight of 760.07 g/mol. Its IUPAC name is 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol.

Molecular Properties

• Compound Name: 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol
• PubChem CID: 162832535
• Molecular Formula: C46H69N3O6
• Molecular Weight: 760.07 g/mol
• Exact Mass: 759.52
• IUPAC Name: 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol
• SMILES: C[C@H](O)CNC[C@@H]1c2cc([C@@H](O)COc3cc(CCc4cc(CO)c(CCCCC5(CCN)CCCC5)o4)ccc3O)[nH]c2CC2(CCCC2)[C@H]2CCC[C@@H]12
• InChI: InChI=1S/C46H69N3O6/c1-31(51)27-48-28-37-35-9-8-10-38(35)46(19-6-7-20-46)26-40-36(37)25-39(49-40)42(53)30-54-44-23-32(13-15-41(44)52)12-14-34-24-33(29-50)43(55-34)11-2-3-16-45(21-22-47)17-4-5-18-45/h13,15,23-25,31,35,37-38,42,48-53H,2-12,14,16-22,26-30,47H2,1H3/t31-,35-,37-,38-,42-/m0/s1
• InChIKey: KKMQUKZOGWUNHT-YRUBTHKKSA-N
• XLogP: 7.91
• TPSA: 157.13 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	760.07
LogP ≤ 5	7.91
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol?

The IUPAC name of 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol (CID 162832535) is 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol.

What is the SMILES notation for 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol?

The canonical SMILES for 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol is C[C@H](O)CNC[C@@H]1c2cc([C@@H](O)COc3cc(CCc4cc(CO)c(CCCCC5(CCN)CCCC5)o4)ccc3O)[nH]c2CC2(CCCC2)[C@H]2CCC[C@@H]12.

What is the InChIKey of 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol?

The InChIKey is KKMQUKZOGWUNHT-YRUBTHKKSA-N. The full InChI is InChI=1S/C46H69N3O6/c1-31(51)27-48-28-37-35-9-8-10-38(35)46(19-6-7-20-46)26-40-36(37)25-39(49-40)42(53)30-54-44-23-32(13-15-41(44)52)12-14-34-24-33(29-50)43(55-34)11-2-3-16-45(21-22-47)17-4-5-18-45/h13,15,23-25,31,35,37-38,42,48-53H,2-12,14,16-22,26-30,47H2,1H3/t31-,35-,37-,38-,42-/m0/s1.

What are the key properties of 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol?

2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol has a molecular weight of 760.07 g/mol, XLogP of 7.91, 19 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[(5aS,8aR,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-[4-[1-(2-aminoethyl)cyclopentyl]butyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol is sourced from PubChem (CID 162832535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).