(3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione

C35H50N2O7 — CID 167098104

IUPAC(3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@H](c2ccc(-c3cccnc3)cc2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)CC[C@H]1O
InChIInChI=1S/C35H50N2O7/c1-22-18-35(6,41-8)31(44-32-29(38)16-11-23(2)43-32)24(3)30(39)34(4,5)33(40)42-21-28(37(7)20-22)26-14-12-25(13-15-26)27-10-9-17-36-19-27/h9-10,12-15,17,19,22-24,28-29,31-32,38H,11,16,18,20-21H2,1-8H3/t22-,23-,24+,28+,29-,31-,32+,35-/m1/s1
InChIKeyXWGMLSLFHHYWQT-UMASJYTPSA-N
MW610.79 g/mol
LogP5.21
Rot. Bonds5

About (3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione

(3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione (PubChem CID 167098104) has the molecular formula C35H50N2O7 and a molecular weight of 610.79 g/mol. Its IUPAC name is (3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione.

Molecular Properties

Compound Name(3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione
PubChem CID167098104
Molecular FormulaC35H50N2O7
Molecular Weight610.79 g/mol
Exact Mass610.36
IUPAC Name(3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione
SMILESCO[C@]1(C)C[C@@H](C)CN(C)[C@H](c2ccc(-c3cccnc3)cc2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)CC[C@H]1O
InChIInChI=1S/C35H50N2O7/c1-22-18-35(6,41-8)31(44-32-29(38)16-11-23(2)43-32)24(3)30(39)34(4,5)33(40)42-21-28(37(7)20-22)26-14-12-25(13-15-26)27-10-9-17-36-19-27/h9-10,12-15,17,19,22-24,28-29,31-32,38H,11,16,18,20-21H2,1-8H3/t22-,23-,24+,28+,29-,31-,32+,35-/m1/s1
InChIKeyXWGMLSLFHHYWQT-UMASJYTPSA-N
XLogP5.21
TPSA107.42 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.79
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione?
The IUPAC name of (3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione (CID 167098104) is (3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione.
What is the SMILES notation for (3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione?
The canonical SMILES for (3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione is CO[C@]1(C)C[C@@H](C)CN(C)[C@H](c2ccc(-c3cccnc3)cc2)COC(=O)C(C)(C)C(=O)[C@H](C)[C@H]1O[C@@H]1O[C@H](C)CC[C@H]1O.
What is the InChIKey of (3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione?
The InChIKey is XWGMLSLFHHYWQT-UMASJYTPSA-N. The full InChI is InChI=1S/C35H50N2O7/c1-22-18-35(6,41-8)31(44-32-29(38)16-11-23(2)43-32)24(3)30(39)34(4,5)33(40)42-21-28(37(7)20-22)26-14-12-25(13-15-26)27-10-9-17-36-19-27/h9-10,12-15,17,19,22-24,28-29,31-32,38H,11,16,18,20-21H2,1-8H3/t22-,23-,24+,28+,29-,31-,32+,35-/m1/s1.
What are the key properties of (3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione?
(3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione has a molecular weight of 610.79 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R,8R,9R,10R)-9-[(2S,3R,6R)-3-hydroxy-6-methyloxan-2-yl]oxy-8-methoxy-4,6,8,10,12,12-hexamethyl-3-(4-pyridin-3-ylphenyl)-1-oxa-4-azacyclotridecane-11,13-dione is sourced from PubChem (CID 167098104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).