2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol

C50H78N6O7 — CID 163144680

About 2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol

2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol (PubChem CID 163144680) has the molecular formula C50H78N6O7 and a molecular weight of 875.21 g/mol. Its IUPAC name is 2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-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]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol
• PubChem CID: 163144680
• Molecular Formula: C50H78N6O7
• Molecular Weight: 875.21 g/mol
• Exact Mass: 874.59
• IUPAC Name: 2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol
• SMILES: CNC[C@H](NC[C@H](C)O)[C@@H]1c2cc([C@@H](O)COc3cc(CCc4cc(CO)c(CCCCCC[C@H](N)CC[C@H](O)CCC5=CCNC(N)=C5)o4)ccc3O)[nH]c2CC[C@H]2CCC[C@@H]21
• InChI: InChI=1S/C50H78N6O7/c1-32(58)28-55-44(29-53-2)50-40-10-7-8-35(40)15-20-42-41(50)27-43(56-42)46(61)31-62-48-24-33(14-21-45(48)60)13-19-39-26-36(30-57)47(63-39)11-6-4-3-5-9-37(51)16-18-38(59)17-12-34-22-23-54-49(52)25-34/h14,21-22,24-27,32,35,37-38,40,44,46,50,53-61H,3-13,15-20,23,28-31,51-52H2,1-2H3/t32-,35+,37-,38+,40-,44-,46-,50-/m0/s1
• InChIKey: LBXOAZYMGOGJSZ-KGVBHOMSSA-N
• XLogP: 5.78
• TPSA: 227.44 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	875.21
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	12

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-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-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]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol (CID 163144680) is 2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-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]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-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]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol is CNC[C@H](NC[C@H](C)O)[C@@H]1c2cc([C@@H](O)COc3cc(CCc4cc(CO)c(CCCCCC[C@H](N)CC[C@H](O)CCC5=CCNC(N)=C5)o4)ccc3O)[nH]c2CC[C@H]2CCC[C@@H]21.

What is the InChIKey of 2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol?

The InChIKey is LBXOAZYMGOGJSZ-KGVBHOMSSA-N. The full InChI is InChI=1S/C50H78N6O7/c1-32(58)28-55-44(29-53-2)50-40-10-7-8-35(40)15-20-42-41(50)27-43(56-42)46(61)31-62-48-24-33(14-21-45(48)60)13-19-39-26-36(30-57)47(63-39)11-6-4-3-5-9-37(51)16-18-38(59)17-12-34-22-23-54-49(52)25-34/h14,21-22,24-27,32,35,37-38,40,44,46,50,53-61H,3-13,15-20,23,28-31,51-52H2,1-2H3/t32-,35+,37-,38+,40-,44-,46-,50-/m0/s1.

What are the key properties of 2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol?

2-[(2R)-2-[(5aR,8aS,9S)-9-[(1R)-1-[[(2S)-2-hydroxypropyl]amino]-2-(methylamino)ethyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol has a molecular weight of 875.21 g/mol, XLogP of 5.78, 27 rotatable bonds, 11 hydrogen bond donors, and 12 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]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]-2-hydroxyethoxy]-4-[2-[5-[(7S,10R)-7-amino-12-(6-amino-1,2-dihydropyridin-4-yl)-10-hydroxydodecyl]-4-(hydroxymethyl)furan-2-yl]ethyl]phenol is sourced from PubChem (CID 163144680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).