13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol

C38H48N3O7- — CID 162792417

IUPAC13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
SMILESNc1cc(C(Cc2ccc[n-]2)CC(Oc2cc(C3C=CC4C#CC(CCO)CCCCC(O)C4C(O)C3)ccc2O)C(O)CO)ccn1
InChIInChI=1S/C38H48N3O7/c39-37-22-28(13-16-41-37)29(18-30-5-3-15-40-30)21-36(34(47)23-43)48-35-20-27(11-12-31(35)44)26-10-9-25-8-7-24(14-17-42)4-1-2-6-32(45)38(25)33(46)19-26/h3,5,9-13,15-16,20,22,24-26,29,32-34,36,38,42-47H,1-2,4,6,14,17-19,21,23H2,(H2,39,41)/q-1
InChIKeyLPUWJACVVUETLF-UHFFFAOYSA-N
MW658.82 g/mol
LogP3.42
Rot. Bonds12

About 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol

13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (PubChem CID 162792417) has the molecular formula C38H48N3O7- and a molecular weight of 658.82 g/mol. Its IUPAC name is 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.

Molecular Properties

Compound Name13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
PubChem CID162792417
Molecular FormulaC38H48N3O7-
Molecular Weight658.82 g/mol
Exact Mass658.35
IUPAC Name13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
SMILESNc1cc(C(Cc2ccc[n-]2)CC(Oc2cc(C3C=CC4C#CC(CCO)CCCCC(O)C4C(O)C3)ccc2O)C(O)CO)ccn1
InChIInChI=1S/C38H48N3O7/c39-37-22-28(13-16-41-37)29(18-30-5-3-15-40-30)21-36(34(47)23-43)48-35-20-27(11-12-31(35)44)26-10-9-25-8-7-24(14-17-42)4-1-2-6-32(45)38(25)33(46)19-26/h3,5,9-13,15-16,20,22,24-26,29,32-34,36,38,42-47H,1-2,4,6,14,17-19,21,23H2,(H2,39,41)/q-1
InChIKeyLPUWJACVVUETLF-UHFFFAOYSA-N
XLogP3.42
TPSA183.62 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.82
LogP ≤ 53.42
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The IUPAC name of 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (CID 162792417) is 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.
What is the SMILES notation for 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The canonical SMILES for 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is Nc1cc(C(Cc2ccc[n-]2)CC(Oc2cc(C3C=CC4C#CC(CCO)CCCCC(O)C4C(O)C3)ccc2O)C(O)CO)ccn1.
What is the InChIKey of 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The InChIKey is LPUWJACVVUETLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H48N3O7/c39-37-22-28(13-16-41-37)29(18-30-5-3-15-40-30)21-36(34(47)23-43)48-35-20-27(11-12-31(35)44)26-10-9-25-8-7-24(14-17-42)4-1-2-6-32(45)38(25)33(46)19-26/h3,5,9-13,15-16,20,22,24-26,29,32-34,36,38,42-47H,1-2,4,6,14,17-19,21,23H2,(H2,39,41)/q-1.
What are the key properties of 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol has a molecular weight of 658.82 g/mol, XLogP of 3.42, 12 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-pyrrol-1-id-2-ylhexan-3-yl]oxy-4-hydroxyphenyl]-7-(2-hydroxyethyl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is sourced from PubChem (CID 162792417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).