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

C36H45N3O4 — CID 163027573

IUPAC(1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-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(OCC[C@H](Cc4ccc[nH]4)c4ccnc(N)c4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1
InChIInChI=1S/C36H45N3O4/c1-2-24-6-3-4-8-32(41)36-25(10-9-24)11-12-26(21-33(36)42)27-13-14-31(40)34(22-27)43-19-16-29(20-30-7-5-17-38-30)28-15-18-39-35(37)23-28/h5,7,11-15,17-18,22-26,29,32-33,36,38,40-42H,2-4,6,8,16,19-21H2,1H3,(H2,37,39)/t24-,25+,26-,29+,32-,33+,36+/m0/s1
InChIKeyQEXZXPDZRRRGGL-OATSMFHZSA-N
MW583.77 g/mol
LogP6.09
Rot. Bonds9

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

(1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (PubChem CID 163027573) has the molecular formula C36H45N3O4 and a molecular weight of 583.77 g/mol. Its IUPAC name is (1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol.

Molecular Properties

Compound Name(1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol
PubChem CID163027573
Molecular FormulaC36H45N3O4
Molecular Weight583.77 g/mol
Exact Mass583.34
IUPAC Name(1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-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(OCC[C@H](Cc4ccc[nH]4)c4ccnc(N)c4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1
InChIInChI=1S/C36H45N3O4/c1-2-24-6-3-4-8-32(41)36-25(10-9-24)11-12-26(21-33(36)42)27-13-14-31(40)34(22-27)43-19-16-29(20-30-7-5-17-38-30)28-15-18-39-35(37)23-28/h5,7,11-15,17-18,22-26,29,32-33,36,38,40-42H,2-4,6,8,16,19-21H2,1H3,(H2,37,39)/t24-,25+,26-,29+,32-,33+,36+/m0/s1
InChIKeyQEXZXPDZRRRGGL-OATSMFHZSA-N
XLogP6.09
TPSA124.62 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.77
LogP ≤ 56.09
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-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 (1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The IUPAC name of (1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol (CID 163027573) is (1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-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,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The canonical SMILES for (1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-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(OCC[C@H](Cc4ccc[nH]4)c4ccnc(N)c4)c3)C[C@@H](O)[C@H]2[C@@H](O)CCCC1.
What is the InChIKey of (1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
The InChIKey is QEXZXPDZRRRGGL-OATSMFHZSA-N. The full InChI is InChI=1S/C36H45N3O4/c1-2-24-6-3-4-8-32(41)36-25(10-9-24)11-12-26(21-33(36)42)27-13-14-31(40)34(22-27)43-19-16-29(20-30-7-5-17-38-30)28-15-18-39-35(37)23-28/h5,7,11-15,17-18,22-26,29,32-33,36,38,40-42H,2-4,6,8,16,19-21H2,1H3,(H2,37,39)/t24-,25+,26-,29+,32-,33+,36+/m0/s1.
What are the key properties of (1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol?
(1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol has a molecular weight of 583.77 g/mol, XLogP of 6.09, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,7S,10R,13R,15R)-13-[3-[(3S)-3-(2-amino-4-pyridinyl)-4-(1H-pyrrol-2-yl)butoxy]-4-hydroxyphenyl]-7-ethylbicyclo[8.5.0]pentadec-11-en-8-yne-2,15-diol is sourced from PubChem (CID 163027573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).