(1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol

C45H57N3O6 — CID 163168526

IUPAC(1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
SMILESC[C@H](Cc1ccccc1)[C@@H]1C#C[C@@H]2C=C[C@H](c3ccc(O)c(O[C@H](C[C@H](Cc4ccc[nH]4)C4=CCNC(N)=C4)[C@H](O)CO)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1
InChIInChI=1S/C45H57N3O6/c1-29(22-30-8-3-2-4-9-30)31-10-5-6-12-39(51)45-32(14-13-31)15-16-33(24-40(45)52)34-17-18-38(50)42(25-34)54-43(41(53)28-49)26-36(23-37-11-7-20-47-37)35-19-21-48-44(46)27-35/h2-4,7-9,11,15-20,25,27,29,31-33,36,39-41,43,45,47-53H,5-6,10,12,21-24,26,28,46H2,1H3/t29-,31+,32-,33+,36+,39+,40-,41-,43-,45-/m1/s1
InChIKeyUKAROIOKZBUCAL-HIOPJRKISA-N
MW735.97 g/mol
LogP5.47
Rot. Bonds13

About (1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol

(1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (PubChem CID 163168526) has the molecular formula C45H57N3O6 and a molecular weight of 735.97 g/mol. Its IUPAC name is (1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.

Molecular Properties

Compound Name(1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
PubChem CID163168526
Molecular FormulaC45H57N3O6
Molecular Weight735.97 g/mol
Exact Mass735.42
IUPAC Name(1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
SMILESC[C@H](Cc1ccccc1)[C@@H]1C#C[C@@H]2C=C[C@H](c3ccc(O)c(O[C@H](C[C@H](Cc4ccc[nH]4)C4=CCNC(N)=C4)[C@H](O)CO)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1
InChIInChI=1S/C45H57N3O6/c1-29(22-30-8-3-2-4-9-30)31-10-5-6-12-39(51)45-32(14-13-31)15-16-33(24-40(45)52)34-17-18-38(50)42(25-34)54-43(41(53)28-49)26-36(23-37-11-7-20-47-37)35-19-21-48-44(46)27-35/h2-4,7-9,11,15-20,25,27,29,31-33,36,39-41,43,45,47-53H,5-6,10,12,21-24,26,28,46H2,1H3/t29-,31+,32-,33+,36+,39+,40-,41-,43-,45-/m1/s1
InChIKeyUKAROIOKZBUCAL-HIOPJRKISA-N
XLogP5.47
TPSA164.22 Ų
H-Bond Donors8
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500735.97
LogP ≤ 55.47
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]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 (1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The IUPAC name of (1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (CID 163168526) is (1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.
What is the SMILES notation for (1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The canonical SMILES for (1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is C[C@H](Cc1ccccc1)[C@@H]1C#C[C@@H]2C=C[C@H](c3ccc(O)c(O[C@H](C[C@H](Cc4ccc[nH]4)C4=CCNC(N)=C4)[C@H](O)CO)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1.
What is the InChIKey of (1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The InChIKey is UKAROIOKZBUCAL-HIOPJRKISA-N. The full InChI is InChI=1S/C45H57N3O6/c1-29(22-30-8-3-2-4-9-30)31-10-5-6-12-39(51)45-32(14-13-31)15-16-33(24-40(45)52)34-17-18-38(50)42(25-34)54-43(41(53)28-49)26-36(23-37-11-7-20-47-37)35-19-21-48-44(46)27-35/h2-4,7-9,11,15-20,25,27,29,31-33,36,39-41,43,45,47-53H,5-6,10,12,21-24,26,28,46H2,1H3/t29-,31+,32-,33+,36+,39+,40-,41-,43-,45-/m1/s1.
What are the key properties of (1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
(1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol has a molecular weight of 735.97 g/mol, XLogP of 5.47, 13 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7R,10R,13R,15R)-13-[3-[(2R,3R,5S)-5-(6-amino-1,2-dihydropyridin-4-yl)-1,2-dihydroxy-6-(1H-pyrrol-2-yl)hexan-3-yl]oxy-4-hydroxyphenyl]-7-[(2R)-1-phenylpropan-2-yl]bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is sourced from PubChem (CID 163168526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).