4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol

C43H65N3O7 — CID 163126176

IUPAC4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol
SMILESCC(O)CNCC1C2=C[C+](C(O)COc3cc(CC[C-]4C=C(CO)C(CCCCC5CCC(CCO)C(N)C5)O4)ccc3O)N=C2CCC2CCCC21
InChIInChI=1S/C43H65N3O7/c1-27(49)23-45-24-36-34-7-4-6-30(34)13-15-38-35(36)22-39(46-38)41(51)26-52-43-20-29(11-16-40(43)50)10-14-33-21-32(25-48)42(53-33)8-3-2-5-28-9-12-31(17-18-47)37(44)19-28/h11,16,20-22,27-28,30-31,34,36-37,41-42,45,47-51H,2-10,12-15,17-19,23-26,44H2,1H3
InChIKeyDJRCEUZJRNMRSA-UHFFFAOYSA-N
MW736.01 g/mol
LogP5.31
Rot. Bonds19

About 4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol

4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol (PubChem CID 163126176) has the molecular formula C43H65N3O7 and a molecular weight of 736.01 g/mol. Its IUPAC name is 4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol.

Molecular Properties

Compound Name4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol
PubChem CID163126176
Molecular FormulaC43H65N3O7
Molecular Weight736.01 g/mol
Exact Mass735.48
IUPAC Name4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol
SMILESCC(O)CNCC1C2=C[C+](C(O)COc3cc(CC[C-]4C=C(CO)C(CCCCC5CCC(CCO)C(N)C5)O4)ccc3O)N=C2CCC2CCCC21
InChIInChI=1S/C43H65N3O7/c1-27(49)23-45-24-36-34-7-4-6-30(34)13-15-38-35(36)22-39(46-38)41(51)26-52-43-20-29(11-16-40(43)50)10-14-33-21-32(25-48)42(53-33)8-3-2-5-28-9-12-31(17-18-47)37(44)19-28/h11,16,20-22,27-28,30-31,34,36-37,41-42,45,47-51H,2-10,12-15,17-19,23-26,44H2,1H3
InChIKeyDJRCEUZJRNMRSA-UHFFFAOYSA-N
XLogP5.31
TPSA170.02 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.01
LogP ≤ 55.31
H-Bond Donors ≤ 57
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'}

Analyze 4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol?
The IUPAC name of 4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol (CID 163126176) is 4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol.
What is the SMILES notation for 4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol?
The canonical SMILES for 4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol is CC(O)CNCC1C2=C[C+](C(O)COc3cc(CC[C-]4C=C(CO)C(CCCCC5CCC(CCO)C(N)C5)O4)ccc3O)N=C2CCC2CCCC21.
What is the InChIKey of 4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol?
The InChIKey is DJRCEUZJRNMRSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H65N3O7/c1-27(49)23-45-24-36-34-7-4-6-30(34)13-15-38-35(36)22-39(46-38)41(51)26-52-43-20-29(11-16-40(43)50)10-14-33-21-32(25-48)42(53-33)8-3-2-5-28-9-12-31(17-18-47)37(44)19-28/h11,16,20-22,27-28,30-31,34,36-37,41-42,45,47-51H,2-10,12-15,17-19,23-26,44H2,1H3.
What are the key properties of 4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol?
4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol has a molecular weight of 736.01 g/mol, XLogP of 5.31, 19 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[2-[4-[3-amino-4-(2-hydroxyethyl)cyclohexyl]butyl]-3-(hydroxymethyl)-2H-furan-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-2-ylium-2-yl]ethoxy]phenol is sourced from PubChem (CID 163126176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).