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

C38H49N3O6 — CID 163041309

IUPAC13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
SMILESCCC1C#CC2C=CC(c3ccc(O)c(OC(CC(Cc4ccc[nH]4)c4ccnc(N)c4)C(O)CO)c3)CC(O)C2C(O)CCCC1
InChIInChI=1S/C38H49N3O6/c1-2-24-6-3-4-8-32(44)38-25(10-9-24)11-12-26(19-33(38)45)27-13-14-31(43)35(20-27)47-36(34(46)23-42)21-29(18-30-7-5-16-40-30)28-15-17-41-37(39)22-28/h5,7,11-17,20,22,24-26,29,32-34,36,38,40,42-46H,2-4,6,8,18-19,21,23H2,1H3,(H2,39,41)
InChIKeyLCTCRMMHZSXNHK-UHFFFAOYSA-N
MW643.83 g/mol
LogP4.82
Rot. Bonds11

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

13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (PubChem CID 163041309) has the molecular formula C38H49N3O6 and a molecular weight of 643.83 g/mol. Its IUPAC name is 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[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-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
PubChem CID163041309
Molecular FormulaC38H49N3O6
Molecular Weight643.83 g/mol
Exact Mass643.36
IUPAC Name13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
SMILESCCC1C#CC2C=CC(c3ccc(O)c(OC(CC(Cc4ccc[nH]4)c4ccnc(N)c4)C(O)CO)c3)CC(O)C2C(O)CCCC1
InChIInChI=1S/C38H49N3O6/c1-2-24-6-3-4-8-32(44)38-25(10-9-24)11-12-26(19-33(38)45)27-13-14-31(43)35(20-27)47-36(34(46)23-42)21-29(18-30-7-5-16-40-30)28-15-17-41-37(39)22-28/h5,7,11-17,20,22,24-26,29,32-34,36,38,40,42-46H,2-4,6,8,18-19,21,23H2,1H3,(H2,39,41)
InChIKeyLCTCRMMHZSXNHK-UHFFFAOYSA-N
XLogP4.82
TPSA165.08 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500643.83
LogP ≤ 54.82
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

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-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[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-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[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-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (CID 163041309) is 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[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-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[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-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is CCC1C#CC2C=CC(c3ccc(O)c(OC(CC(Cc4ccc[nH]4)c4ccnc(N)c4)C(O)CO)c3)CC(O)C2C(O)CCCC1.
What is the InChIKey of 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The InChIKey is LCTCRMMHZSXNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H49N3O6/c1-2-24-6-3-4-8-32(44)38-25(10-9-24)11-12-26(19-33(38)45)27-13-14-31(43)35(20-27)47-36(34(46)23-42)21-29(18-30-7-5-16-40-30)28-15-17-41-37(39)22-28/h5,7,11-17,20,22,24-26,29,32-34,36,38,40,42-46H,2-4,6,8,18-19,21,23H2,1H3,(H2,39,41).
What are the key properties of 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol has a molecular weight of 643.83 g/mol, XLogP of 4.82, 11 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-[5-(2-amino-4-pyridinyl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is sourced from PubChem (CID 163041309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).