6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol

C39H48N3O5- — CID 162792273

IUPAC6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol
SMILESCCC12C#CC3C=CC(c4ccc(O)c(OC(CO)CC(Cc5ccc[n-]5)c5ccnc(N)c5)c4)CC(O)C3C(O)C(CCC1)CC2
InChIInChI=1S/C39H48N3O5/c1-2-39-14-3-5-26(12-16-39)38(46)37-25(11-15-39)7-8-27(21-34(37)45)28-9-10-33(44)35(22-28)47-32(24-43)20-30(19-31-6-4-17-41-31)29-13-18-42-36(40)23-29/h4,6-10,13,17-18,22-23,25-27,30,32,34,37-38,43-46H,2-3,5,12,14,16,19-21,24H2,1H3,(H2,40,42)/q-1
InChIKeyUYGKPLJXJUCKBO-UHFFFAOYSA-N
MW638.83 g/mol
LogP5.47
Rot. Bonds10

About 6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol

6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol (PubChem CID 162792273) has the molecular formula C39H48N3O5- and a molecular weight of 638.83 g/mol. Its IUPAC name is 6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol.

Molecular Properties

Compound Name6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol
PubChem CID162792273
Molecular FormulaC39H48N3O5-
Molecular Weight638.83 g/mol
Exact Mass638.36
IUPAC Name6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol
SMILESCCC12C#CC3C=CC(c4ccc(O)c(OC(CO)CC(Cc5ccc[n-]5)c5ccnc(N)c5)c4)CC(O)C3C(O)C(CCC1)CC2
InChIInChI=1S/C39H48N3O5/c1-2-39-14-3-5-26(12-16-39)38(46)37-25(11-15-39)7-8-27(21-34(37)45)28-9-10-33(44)35(22-28)47-32(24-43)20-30(19-31-6-4-17-41-31)29-13-18-42-36(40)23-29/h4,6-10,13,17-18,22-23,25-27,30,32,34,37-38,43-46H,2-3,5,12,14,16,19-21,24H2,1H3,(H2,40,42)/q-1
InChIKeyUYGKPLJXJUCKBO-UHFFFAOYSA-N
XLogP5.47
TPSA143.16 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.83
LogP ≤ 55.47
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol?
The IUPAC name of 6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol (CID 162792273) is 6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol.
What is the SMILES notation for 6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol?
The canonical SMILES for 6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol is CCC12C#CC3C=CC(c4ccc(O)c(OC(CO)CC(Cc5ccc[n-]5)c5ccnc(N)c5)c4)CC(O)C3C(O)C(CCC1)CC2.
What is the InChIKey of 6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol?
The InChIKey is UYGKPLJXJUCKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48N3O5/c1-2-39-14-3-5-26(12-16-39)38(46)37-25(11-15-39)7-8-27(21-34(37)45)28-9-10-33(44)35(22-28)47-32(24-43)20-30(19-31-6-4-17-41-31)29-13-18-42-36(40)23-29/h4,6-10,13,17-18,22-23,25-27,30,32,34,37-38,43-46H,2-3,5,12,14,16,19-21,24H2,1H3,(H2,40,42)/q-1.
What are the key properties of 6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol?
6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol has a molecular weight of 638.83 g/mol, XLogP of 5.47, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-[4-(2-amino-4-pyridinyl)-1-hydroxy-5-pyrrol-1-id-2-ylpentan-2-yl]oxy-4-hydroxyphenyl]-12-ethyltricyclo[10.3.2.03,9]heptadec-7-en-10-yne-2,4-diol is sourced from PubChem (CID 162792273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).