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

C42H54N3O6- — CID 162792534

IUPAC13-[3-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-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(c4ccnc(N)c4)C4(c5ccc[n-]5)CCCC4)C(O)CO)c3)CC(O)C2C(O)CCCC1
InChIInChI=1S/C42H54N3O6/c1-2-27-8-3-4-9-34(48)41-28(12-11-27)13-14-29(22-35(41)49)30-15-16-33(47)37(23-30)51-38(36(50)26-46)25-32(31-17-21-45-40(43)24-31)42(18-5-6-19-42)39-10-7-20-44-39/h7,10,13-17,20-21,23-24,27-29,32,34-36,38,41,46-50H,2-6,8-9,18-19,22,25-26H2,1H3,(H2,43,45)/q-1
InChIKeyCKHGHSJBDNQONJ-UHFFFAOYSA-N
MW696.91 g/mol
LogP5.71
Rot. Bonds11

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

13-[3-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (PubChem CID 162792534) has the molecular formula C42H54N3O6- and a molecular weight of 696.91 g/mol. Its IUPAC name is 13-[3-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.

Molecular Properties

Compound Name13-[3-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
PubChem CID162792534
Molecular FormulaC42H54N3O6-
Molecular Weight696.91 g/mol
Exact Mass696.40
IUPAC Name13-[3-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-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(c4ccnc(N)c4)C4(c5ccc[n-]5)CCCC4)C(O)CO)c3)CC(O)C2C(O)CCCC1
InChIInChI=1S/C42H54N3O6/c1-2-27-8-3-4-9-34(48)41-28(12-11-27)13-14-29(22-35(41)49)30-15-16-33(47)37(23-30)51-38(36(50)26-46)25-32(31-17-21-45-40(43)24-31)42(18-5-6-19-42)39-10-7-20-44-39/h7,10,13-17,20-21,23-24,27-29,32,34-36,38,41,46-50H,2-6,8-9,18-19,22,25-26H2,1H3,(H2,43,45)/q-1
InChIKeyCKHGHSJBDNQONJ-UHFFFAOYSA-N
XLogP5.71
TPSA163.39 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500696.91
LogP ≤ 55.71
H-Bond Donors ≤ 56
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-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-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-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The IUPAC name of 13-[3-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (CID 162792534) is 13-[3-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-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-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The canonical SMILES for 13-[3-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-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(c4ccnc(N)c4)C4(c5ccc[n-]5)CCCC4)C(O)CO)c3)CC(O)C2C(O)CCCC1.
What is the InChIKey of 13-[3-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The InChIKey is CKHGHSJBDNQONJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H54N3O6/c1-2-27-8-3-4-9-34(48)41-28(12-11-27)13-14-29(22-35(41)49)30-15-16-33(47)37(23-30)51-38(36(50)26-46)25-32(31-17-21-45-40(43)24-31)42(18-5-6-19-42)39-10-7-20-44-39/h7,10,13-17,20-21,23-24,27-29,32,34-36,38,41,46-50H,2-6,8-9,18-19,22,25-26H2,1H3,(H2,43,45)/q-1.
What are the key properties of 13-[3-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
13-[3-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol has a molecular weight of 696.91 g/mol, XLogP of 5.71, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-[3-[1-(2-amino-4-pyridinyl)-4,5-dihydroxy-1-(1-pyrrol-1-id-2-ylcyclopentyl)pentan-3-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is sourced from PubChem (CID 162792534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).