1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol

C40H59NO10 — CID 16659269

IUPAC1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol
SMILESC[C@H]1[C@@H](CC(O)(COCc2ccncc2)C[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C40H59NO10/c1-23-7-9-30-25(3)32(44-34-39(30)28(23)11-15-36(5,46-34)48-50-39)19-38(42,22-43-21-27-13-17-41-18-14-27)20-33-26(4)31-10-8-24(2)29-12-16-37(6)47-35(45-33)40(29,31)51-49-37/h13-14,17-18,23-26,28-35,42H,7-12,15-16,19-22H2,1-6H3/t23-,24-,25-,26-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37-,39-,40-/m1/s1
InChIKeyXMMKAHFQBSMTGH-JEDPFHIUSA-N
MW713.91 g/mol
LogP6.61
Rot. Bonds8

About 1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol

1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol (PubChem CID 16659269) has the molecular formula C40H59NO10 and a molecular weight of 713.91 g/mol. Its IUPAC name is 1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol.

Molecular Properties

Compound Name1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol
PubChem CID16659269
Molecular FormulaC40H59NO10
Molecular Weight713.91 g/mol
Exact Mass713.41
IUPAC Name1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol
SMILESC[C@H]1[C@@H](CC(O)(COCc2ccncc2)C[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C40H59NO10/c1-23-7-9-30-25(3)32(44-34-39(30)28(23)11-15-36(5,46-34)48-50-39)19-38(42,22-43-21-27-13-17-41-18-14-27)20-33-26(4)31-10-8-24(2)29-12-16-37(6)47-35(45-33)40(29,31)51-49-37/h13-14,17-18,23-26,28-35,42H,7-12,15-16,19-22H2,1-6H3/t23-,24-,25-,26-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37-,39-,40-/m1/s1
InChIKeyXMMKAHFQBSMTGH-JEDPFHIUSA-N
XLogP6.61
TPSA116.19 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500713.91
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol 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 1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol?
The IUPAC name of 1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol (CID 16659269) is 1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol.
What is the SMILES notation for 1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol?
The canonical SMILES for 1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol is C[C@H]1[C@@H](CC(O)(COCc2ccncc2)C[C@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of 1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol?
The InChIKey is XMMKAHFQBSMTGH-JEDPFHIUSA-N. The full InChI is InChI=1S/C40H59NO10/c1-23-7-9-30-25(3)32(44-34-39(30)28(23)11-15-36(5,46-34)48-50-39)19-38(42,22-43-21-27-13-17-41-18-14-27)20-33-26(4)31-10-8-24(2)29-12-16-37(6)47-35(45-33)40(29,31)51-49-37/h13-14,17-18,23-26,28-35,42H,7-12,15-16,19-22H2,1-6H3/t23-,24-,25-,26-,28+,29+,30+,31+,32-,33-,34-,35-,36-,37-,39-,40-/m1/s1.
What are the key properties of 1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol?
1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol has a molecular weight of 713.91 g/mol, XLogP of 6.61, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(pyridin-4-ylmethoxy)-3-[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]-2-[[(1R,4S,5R,8S,9R,10R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]methyl]propan-2-ol is sourced from PubChem (CID 16659269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).