2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol

C50H69N3O8 — CID 162976848

About 2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol

2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol (PubChem CID 162976848) has the molecular formula C50H69N3O8 and a molecular weight of 840.11 g/mol. Its IUPAC name is 2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol.

Molecular Properties

• Compound Name: 2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol
• PubChem CID: 162976848
• Molecular Formula: C50H69N3O8
• Molecular Weight: 840.11 g/mol
• Exact Mass: 839.51
• IUPAC Name: 2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol
• SMILES: CC(O)CNCC1c2cc(C(O)COc3cc(CCc4cc(CO)c(CCCCCCC(N)CC5C=Cc6cc(CO)ccc6C5O)o4)ccc3O)[nH]c2CCC2CCCC21
• InChI: InChI=1S/C50H69N3O8/c1-31(56)26-52-27-43-40-9-6-7-34(40)16-19-44-42(43)25-45(53-44)47(58)30-60-49-22-32(13-20-46(49)57)11-17-39-24-37(29-55)48(61-39)10-5-3-2-4-8-38(51)23-36-15-14-35-21-33(28-54)12-18-41(35)50(36)59/h12-15,18,20-22,24-25,31,34,36,38,40,43,47,50,52-59H,2-11,16-17,19,23,26-30,51H2,1H3
• InChIKey: NSDFXOGNGJUWMW-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 197.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	840.11
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol?

The IUPAC name of 2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol (CID 162976848) is 2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol.

What is the SMILES notation for 2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol?

The canonical SMILES for 2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol is CC(O)CNCC1c2cc(C(O)COc3cc(CCc4cc(CO)c(CCCCCCC(N)CC5C=Cc6cc(CO)ccc6C5O)o4)ccc3O)[nH]c2CCC2CCCC21.

What is the InChIKey of 2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol?

The InChIKey is NSDFXOGNGJUWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H69N3O8/c1-31(56)26-52-27-43-40-9-6-7-34(40)16-19-44-42(43)25-45(53-44)47(58)30-60-49-22-32(13-20-46(49)57)11-17-39-24-37(29-55)48(61-39)10-5-3-2-4-8-38(51)23-36-15-14-35-21-33(28-54)12-18-41(35)50(36)59/h12-15,18,20-22,24-25,31,34,36,38,40,43,47,50,52-59H,2-11,16-17,19,23,26-30,51H2,1H3.

What are the key properties of 2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol?

2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol has a molecular weight of 840.11 g/mol, XLogP of 7.20, 22 rotatable bonds, 9 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydro-3H-azuleno[6,5-b]pyrrol-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)furan-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol is sourced from PubChem (CID 162976848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).