(2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol

C40H53N3O7 — CID 162858098

IUPAC(2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol
SMILESCC[C@H]1C#C[C@@H]2C=C[C@H](c3ccc(O)c(O[C@H](C[C@H](Cc4ccc[nH]4)c4ccnc(N)c4)[C@H](O)CO)c3)C[C@@H](O)[C@H]2[C@@H](OCCO)CCCC1
InChIInChI=1S/C40H53N3O7/c1-2-26-6-3-4-8-36(49-19-18-44)40-27(10-9-26)11-12-28(21-34(40)47)29-13-14-33(46)37(22-29)50-38(35(48)25-45)23-31(20-32-7-5-16-42-32)30-15-17-43-39(41)24-30/h5,7,11-17,22,24,26-28,31,34-36,38,40,42,44-48H,2-4,6,8,18-21,23,25H2,1H3,(H2,41,43)/t26-,27-,28+,31+,34-,35-,36+,38-,40+/m1/s1
InChIKeyRDKMEGLOVAAXHG-IBGGCNSVSA-N
MW687.88 g/mol
LogP4.83
Rot. Bonds14

About (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol

(2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol (PubChem CID 162858098) has the molecular formula C40H53N3O7 and a molecular weight of 687.88 g/mol. Its IUPAC name is (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol.

Molecular Properties

Compound Name(2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol
PubChem CID162858098
Molecular FormulaC40H53N3O7
Molecular Weight687.88 g/mol
Exact Mass687.39
IUPAC Name(2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol
SMILESCC[C@H]1C#C[C@@H]2C=C[C@H](c3ccc(O)c(O[C@H](C[C@H](Cc4ccc[nH]4)c4ccnc(N)c4)[C@H](O)CO)c3)C[C@@H](O)[C@H]2[C@@H](OCCO)CCCC1
InChIInChI=1S/C40H53N3O7/c1-2-26-6-3-4-8-36(49-19-18-44)40-27(10-9-26)11-12-28(21-34(40)47)29-13-14-33(46)37(22-29)50-38(35(48)25-45)23-31(20-32-7-5-16-42-32)30-15-17-43-39(41)24-30/h5,7,11-17,22,24,26-28,31,34-36,38,40,42,44-48H,2-4,6,8,18-21,23,25H2,1H3,(H2,41,43)/t26-,27-,28+,31+,34-,35-,36+,38-,40+/m1/s1
InChIKeyRDKMEGLOVAAXHG-IBGGCNSVSA-N
XLogP4.83
TPSA174.31 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500687.88
LogP ≤ 54.83
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol?
The IUPAC name of (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol (CID 162858098) is (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol.
What is the SMILES notation for (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol?
The canonical SMILES for (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol is CC[C@H]1C#C[C@@H]2C=C[C@H](c3ccc(O)c(O[C@H](C[C@H](Cc4ccc[nH]4)c4ccnc(N)c4)[C@H](O)CO)c3)C[C@@H](O)[C@H]2[C@@H](OCCO)CCCC1.
What is the InChIKey of (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol?
The InChIKey is RDKMEGLOVAAXHG-IBGGCNSVSA-N. The full InChI is InChI=1S/C40H53N3O7/c1-2-26-6-3-4-8-36(49-19-18-44)40-27(10-9-26)11-12-28(21-34(40)47)29-13-14-33(46)37(22-29)50-38(35(48)25-45)23-31(20-32-7-5-16-42-32)30-15-17-43-39(41)24-30/h5,7,11-17,22,24,26-28,31,34-36,38,40,42,44-48H,2-4,6,8,18-21,23,25H2,1H3,(H2,41,43)/t26-,27-,28+,31+,34-,35-,36+,38-,40+/m1/s1.
What are the key properties of (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol?
(2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol has a molecular weight of 687.88 g/mol, XLogP of 4.83, 14 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,5S)-5-(2-amino-4-pyridinyl)-3-[5-[(1R,4R,9S,10S,11R,13R)-4-ethyl-11-hydroxy-9-(2-hydroxyethoxy)-13-bicyclo[8.5.0]pentadec-14-en-2-ynyl]-2-hydroxyphenoxy]-6-(1H-pyrrol-2-yl)hexane-1,2-diol is sourced from PubChem (CID 162858098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).