2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol

C44H70N3O8+ — CID 163157448

IUPAC2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
SMILESC[C@H](O)CN[C@H](CCCO)[C@@H]1[C+]2C=C([C@@H](O)COc3cc(CC[C-]4C=C(CO)C(CCCCCC[C@H](N)CCCO)[OH+]4)ccc3O)N=C2CC[C@H]2CCC[C@@H]21
InChIInChI=1S/C44H69N3O8/c1-29(51)26-46-38(13-8-22-49)44-35-12-6-9-31(35)17-19-37-36(44)25-39(47-37)41(53)28-54-43-23-30(16-20-40(43)52)15-18-34-24-32(27-50)42(55-34)14-5-3-2-4-10-33(45)11-7-21-48/h16,20,23-25,29,31,33,35,38,41-42,44,46,48-51,53,55H,2-15,17-19,21-22,26-28,45H2,1H3/p+1/t29-,31+,33-,35-,38+,41-,42?,44-/m0/s1
InChIKeyPHMKISXWVQHUDA-GBLPEGRNSA-O
MW769.06 g/mol
LogP4.72
Rot. Bonds25

About 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol

2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol (PubChem CID 163157448) has the molecular formula C44H70N3O8+ and a molecular weight of 769.06 g/mol. Its IUPAC name is 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol.

Molecular Properties

Compound Name2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
PubChem CID163157448
Molecular FormulaC44H70N3O8+
Molecular Weight769.06 g/mol
Exact Mass768.52
IUPAC Name2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
SMILESC[C@H](O)CN[C@H](CCCO)[C@@H]1[C+]2C=C([C@@H](O)COc3cc(CC[C-]4C=C(CO)C(CCCCCC[C@H](N)CCCO)[OH+]4)ccc3O)N=C2CC[C@H]2CCC[C@@H]21
InChIInChI=1S/C44H69N3O8/c1-29(51)26-46-38(13-8-22-49)44-35-12-6-9-31(35)17-19-37-36(44)25-39(47-37)41(53)28-54-43-23-30(16-20-40(43)52)15-18-34-24-32(27-50)42(55-34)14-5-3-2-4-10-33(45)11-7-21-48/h16,20,23-25,29,31,33,35,38,41-42,44,46,48-51,53,55H,2-15,17-19,21-22,26-28,45H2,1H3/p+1/t29-,31+,33-,35-,38+,41-,42?,44-/m0/s1
InChIKeyPHMKISXWVQHUDA-GBLPEGRNSA-O
XLogP4.72
TPSA193.82 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds25
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.06
LogP ≤ 54.72
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol with MolForge

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Related Compounds

2-[(2R)-2-[(5aR,8aS,9R)-9-[(1S)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
CID 163174864
2-[2-amino-8-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[4-hydroxy-1-(2-hydroxypropylamino)butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]octyl]-6-(hydroxymethyl)-1,2-dihydronaphthalen-1-ol
CID 163180895
4-[2-[2-(7-amino-10-hydroxydecyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenol
CID 163173485
4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]-2-[2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]phenol
CID 163147763
2-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-(methylamino)ethoxy]-4-[2-[2-(7-aminoheptyl)-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
CID 163147765
1-[(2R,6R)-10-[5-[2-[3-[(2R)-2-[(5aR,8aS,9S)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]-6-(2-aminoethyl)-2-methyldecyl]-2-methylguanidine
CID 163160759
1-[4-[4-amino-2-[4-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]cyclohexyl]-2-methylbutyl]-2-methylguanidine
CID 163159319
1-[(2R)-4-[(1S,2R,4S)-2-[4-[5-[2-[3-[(2R)-2-[(5aR,8aS,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-hydroxyphenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]butyl]-4-aminocyclohexyl]-2-methylbutyl]-2-methylguanidine
CID 163159321
2-[(2R)-2-[(5aS,8aR,9R)-9-[[[(2S)-2-hydroxypropyl]amino]methyl]spiro[5a,6,7,8,8a,9-hexahydro-4H-azuleno[6,5-b]pyrrol-9a-ylium-5,1'-cyclopentane]-2-yl]-2-hydroxyethoxy]-4-[2-[2-butyl-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol
CID 163170830
11-amino-10-[5-[5-[2-[4-hydroxy-3-[2-hydroxy-2-[9-[(2-hydroxypropylamino)methyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]ethoxy]phenyl]ethyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-2-yl]pentyl]-4-(hydroxymethyl)-7,8-dithiatricyclo[11.3.1.05,16]heptadeca-1(16),2,4,14-tetraen-17-ol
CID 163129771
CID 163174835
CID 163174835
CID 163127903
CID 163127903

Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol?
The IUPAC name of 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol (CID 163157448) is 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol.
What is the SMILES notation for 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol?
The canonical SMILES for 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol is C[C@H](O)CN[C@H](CCCO)[C@@H]1[C+]2C=C([C@@H](O)COc3cc(CC[C-]4C=C(CO)C(CCCCCC[C@H](N)CCCO)[OH+]4)ccc3O)N=C2CC[C@H]2CCC[C@@H]21.
What is the InChIKey of 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol?
The InChIKey is PHMKISXWVQHUDA-GBLPEGRNSA-O. The full InChI is InChI=1S/C44H69N3O8/c1-29(51)26-46-38(13-8-22-49)44-35-12-6-9-31(35)17-19-37-36(44)25-39(47-37)41(53)28-54-43-23-30(16-20-40(43)52)15-18-34-24-32(27-50)42(55-34)14-5-3-2-4-10-33(45)11-7-21-48/h16,20,23-25,29,31,33,35,38,41-42,44,46,48-51,53,55H,2-15,17-19,21-22,26-28,45H2,1H3/p+1/t29-,31+,33-,35-,38+,41-,42?,44-/m0/s1.
What are the key properties of 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol?
2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol has a molecular weight of 769.06 g/mol, XLogP of 4.72, 25 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-[(5aR,8aS,9R)-9-[(1R)-4-hydroxy-1-[[(2S)-2-hydroxypropyl]amino]butyl]-4,5,5a,6,7,8,8a,9-octahydroazuleno[6,5-b]pyrrol-9a-ylium-2-yl]-2-hydroxyethoxy]-4-[2-[2-[(7S)-7-amino-10-hydroxydecyl]-3-(hydroxymethyl)-2H-furan-1-ium-5-id-5-yl]ethyl]phenol is sourced from PubChem (CID 163157448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).