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

C41H61N3O6 — CID 162835568

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

2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol (PubChem CID 162835568) has the molecular formula C41H61N3O6 and a molecular weight of 691.95 g/mol. Its IUPAC name is 2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol.

Molecular Properties

• Compound Name: 2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol
• PubChem CID: 162835568
• Molecular Formula: C41H61N3O6
• Molecular Weight: 691.95 g/mol
• Exact Mass: 691.46
• IUPAC Name: 2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol
• SMILES: CCCCc1oc(CCc2ccc(O)c(OC[C@H](O)c3cc4c([nH]3)CC3(CCCC3)[C@@H]3CCC[C@@H]3[C@@H]4[C@H](CNC)NC[C@H](C)O)c2)cc1CO
• InChI: InChI=1S/C41H61N3O6/c1-4-5-11-38-28(24-45)19-29(50-38)14-12-27-13-15-36(47)39(18-27)49-25-37(48)33-20-31-34(44-33)21-41(16-6-7-17-41)32-10-8-9-30(32)40(31)35(23-42-3)43-22-26(2)46/h13,15,18-20,26,30,32,35,37,40,42-48H,4-12,14,16-17,21-25H2,1-3H3/t26-,30-,32+,35-,37-,40-/m0/s1
• InChIKey: XLUPWKGYAPWWPA-ZTFIFIORSA-N
• XLogP: 6.22
• TPSA: 143.14 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	691.95
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol (CID 162835568) is 2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol.

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

The canonical SMILES for 2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol is CCCCc1oc(CCc2ccc(O)c(OC[C@H](O)c3cc4c([nH]3)CC3(CCCC3)[C@@H]3CCC[C@@H]3[C@@H]4[C@H](CNC)NC[C@H](C)O)c2)cc1CO.

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

The InChIKey is XLUPWKGYAPWWPA-ZTFIFIORSA-N. The full InChI is InChI=1S/C41H61N3O6/c1-4-5-11-38-28(24-45)19-29(50-38)14-12-27-13-15-36(47)39(18-27)49-25-37(48)33-20-31-34(44-33)21-41(16-6-7-17-41)32-10-8-9-30(32)40(31)35(23-42-3)43-22-26(2)46/h13,15,18-20,26,30,32,35,37,40,42-48H,4-12,14,16-17,21-25H2,1-3H3/t26-,30-,32+,35-,37-,40-/m0/s1.

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

2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol has a molecular weight of 691.95 g/mol, XLogP of 6.22, 17 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]spiro[3,4,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrole-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[5-butyl-4-(hydroxymethyl)furan-2-yl]ethyl]phenol is sourced from PubChem (CID 162835568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).