(1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol

C42H55N3O5 — CID 163001383

IUPAC(1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
SMILESCC[C@@H]1C#C[C@@H]2C=C[C@@H](c3ccc(O)c(O[C@H](CO)C[C@H](c4ccnc(N)c4)C4(c5ccc[nH]5)CCCCC4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1
InChIInChI=1S/C42H55N3O5/c1-2-28-9-4-5-10-36(48)41-29(13-12-28)14-15-30(23-37(41)49)31-16-17-35(47)38(24-31)50-33(27-46)26-34(32-18-22-45-40(43)25-32)42(19-6-3-7-20-42)39-11-8-21-44-39/h8,11,14-18,21-22,24-25,28-30,33-34,36-37,41,44,46-49H,2-7,9-10,19-20,23,26-27H2,1H3,(H2,43,45)/t28-,29+,30+,33-,34+,36-,37+,41+/m0/s1
InChIKeyXPGCIISUAXVIAI-CUJHXFJJSA-N
MW681.92 g/mol
LogP7.11
Rot. Bonds10

About (1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol

(1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (PubChem CID 163001383) has the molecular formula C42H55N3O5 and a molecular weight of 681.92 g/mol. Its IUPAC name is (1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.

Molecular Properties

Compound Name(1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
PubChem CID163001383
Molecular FormulaC42H55N3O5
Molecular Weight681.92 g/mol
Exact Mass681.41
IUPAC Name(1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
SMILESCC[C@@H]1C#C[C@@H]2C=C[C@@H](c3ccc(O)c(O[C@H](CO)C[C@H](c4ccnc(N)c4)C4(c5ccc[nH]5)CCCCC4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1
InChIInChI=1S/C42H55N3O5/c1-2-28-9-4-5-10-36(48)41-29(13-12-28)14-15-30(23-37(41)49)31-16-17-35(47)38(24-31)50-33(27-46)26-34(32-18-22-45-40(43)25-32)42(19-6-3-7-20-42)39-11-8-21-44-39/h8,11,14-18,21-22,24-25,28-30,33-34,36-37,41,44,46-49H,2-7,9-10,19-20,23,26-27H2,1H3,(H2,43,45)/t28-,29+,30+,33-,34+,36-,37+,41+/m0/s1
InChIKeyXPGCIISUAXVIAI-CUJHXFJJSA-N
XLogP7.11
TPSA144.85 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.92
LogP ≤ 57.11
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The IUPAC name of (1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (CID 163001383) is (1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.
What is the SMILES notation for (1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The canonical SMILES for (1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is CC[C@@H]1C#C[C@@H]2C=C[C@@H](c3ccc(O)c(O[C@H](CO)C[C@H](c4ccnc(N)c4)C4(c5ccc[nH]5)CCCCC4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1.
What is the InChIKey of (1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The InChIKey is XPGCIISUAXVIAI-CUJHXFJJSA-N. The full InChI is InChI=1S/C42H55N3O5/c1-2-28-9-4-5-10-36(48)41-29(13-12-28)14-15-30(23-37(41)49)31-16-17-35(47)38(24-31)50-33(27-46)26-34(32-18-22-45-40(43)25-32)42(19-6-3-7-20-42)39-11-8-21-44-39/h8,11,14-18,21-22,24-25,28-30,33-34,36-37,41,44,46-49H,2-7,9-10,19-20,23,26-27H2,1H3,(H2,43,45)/t28-,29+,30+,33-,34+,36-,37+,41+/m0/s1.
What are the key properties of (1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
(1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol has a molecular weight of 681.92 g/mol, XLogP of 7.11, 10 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,10R,13S,15R)-13-[3-[(2S,4R)-4-(2-amino-4-pyridinyl)-1-hydroxy-4-[1-(1H-pyrrol-2-yl)cyclohexyl]butan-2-yl]oxy-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is sourced from PubChem (CID 163001383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).