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

C46H57N3O6 — CID 162792400

IUPAC13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
SMILESCC(Cc1ccccc1)C1C#CC2C=CC(c3ccc(O)c(OC(CC(Cc4ccc[nH]4)c4ccnc(N)c4)C(O)CCO)c3)CC(O)C2C(O)CCCC1
InChIInChI=1S/C46H57N3O6/c1-30(24-31-8-3-2-4-9-31)32-10-5-6-12-41(53)46-33(14-13-32)15-16-34(26-42(46)54)35-17-18-39(51)43(27-35)55-44(40(52)20-23-50)28-37(25-38-11-7-21-48-38)36-19-22-49-45(47)29-36/h2-4,7-9,11,15-19,21-22,27,29-30,32-34,37,40-42,44,46,48,50-54H,5-6,10,12,20,23-26,28H2,1H3,(H2,47,49)
InChIKeyCBISYAVWFRMPHR-UHFFFAOYSA-N
MW747.98 g/mol
LogP6.67
Rot. Bonds14

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

13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (PubChem CID 162792400) has the molecular formula C46H57N3O6 and a molecular weight of 747.98 g/mol. Its IUPAC name is 13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.

Molecular Properties

Compound Name13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
PubChem CID162792400
Molecular FormulaC46H57N3O6
Molecular Weight747.98 g/mol
Exact Mass747.42
IUPAC Name13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
SMILESCC(Cc1ccccc1)C1C#CC2C=CC(c3ccc(O)c(OC(CC(Cc4ccc[nH]4)c4ccnc(N)c4)C(O)CCO)c3)CC(O)C2C(O)CCCC1
InChIInChI=1S/C46H57N3O6/c1-30(24-31-8-3-2-4-9-31)32-10-5-6-12-41(53)46-33(14-13-32)15-16-34(26-42(46)54)35-17-18-39(51)43(27-35)55-44(40(52)20-23-50)28-37(25-38-11-7-21-48-38)36-19-22-49-45(47)29-36/h2-4,7-9,11,15-19,21-22,27,29-30,32-34,37,40-42,44,46,48,50-54H,5-6,10,12,20,23-26,28H2,1H3,(H2,47,49)
InChIKeyCBISYAVWFRMPHR-UHFFFAOYSA-N
XLogP6.67
TPSA165.08 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500747.98
LogP ≤ 56.67
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-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(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 13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The IUPAC name of 13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (CID 162792400) is 13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.
What is the SMILES notation for 13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The canonical SMILES for 13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is CC(Cc1ccccc1)C1C#CC2C=CC(c3ccc(O)c(OC(CC(Cc4ccc[nH]4)c4ccnc(N)c4)C(O)CCO)c3)CC(O)C2C(O)CCCC1.
What is the InChIKey of 13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The InChIKey is CBISYAVWFRMPHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H57N3O6/c1-30(24-31-8-3-2-4-9-31)32-10-5-6-12-41(53)46-33(14-13-32)15-16-34(26-42(46)54)35-17-18-39(51)43(27-35)55-44(40(52)20-23-50)28-37(25-38-11-7-21-48-38)36-19-22-49-45(47)29-36/h2-4,7-9,11,15-19,21-22,27,29-30,32-34,37,40-42,44,46,48,50-54H,5-6,10,12,20,23-26,28H2,1H3,(H2,47,49).
What are the key properties of 13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol has a molecular weight of 747.98 g/mol, XLogP of 6.67, 14 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-[2-(2-amino-4-pyridinyl)-5,7-dihydroxy-1-(1H-pyrrol-2-yl)heptan-4-yl]oxy-4-hydroxyphenyl]-7-(1-phenylpropan-2-yl)bicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is sourced from PubChem (CID 162792400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).