(1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol

C24H33NO2 — CID 10642746

IUPAC(1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]1O[C@]12c1cccnc1
InChIInChI=1S/C24H33NO2/c1-22-9-7-17(26)12-15(22)5-6-18-19(22)8-10-23(2)20(18)13-21-24(23,27-21)16-4-3-11-25-14-16/h3-4,11,14-15,17-21,26H,5-10,12-13H2,1-2H3/t15-,17-,18+,19-,20-,21+,22-,23-,24+/m0/s1
InChIKeyHCDOTKKMWJSPAV-FFIDVGPSSA-N
MW367.53 g/mol
LogP4.69
Rot. Bonds1

About (1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol

(1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol (PubChem CID 10642746) has the molecular formula C24H33NO2 and a molecular weight of 367.53 g/mol. Its IUPAC name is (1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol.

Molecular Properties

Compound Name(1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol
PubChem CID10642746
Molecular FormulaC24H33NO2
Molecular Weight367.53 g/mol
Exact Mass367.25
IUPAC Name(1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol
SMILESC[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]1O[C@]12c1cccnc1
InChIInChI=1S/C24H33NO2/c1-22-9-7-17(26)12-15(22)5-6-18-19(22)8-10-23(2)20(18)13-21-24(23,27-21)16-4-3-11-25-14-16/h3-4,11,14-15,17-21,26H,5-10,12-13H2,1-2H3/t15-,17-,18+,19-,20-,21+,22-,23-,24+/m0/s1
InChIKeyHCDOTKKMWJSPAV-FFIDVGPSSA-N
XLogP4.69
TPSA45.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.53
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol?
The IUPAC name of (1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol (CID 10642746) is (1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol.
What is the SMILES notation for (1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol?
The canonical SMILES for (1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol is C[C@]12CC[C@H](O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@@]2(C)[C@H]1C[C@H]1O[C@]12c1cccnc1.
What is the InChIKey of (1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol?
The InChIKey is HCDOTKKMWJSPAV-FFIDVGPSSA-N. The full InChI is InChI=1S/C24H33NO2/c1-22-9-7-17(26)12-15(22)5-6-18-19(22)8-10-23(2)20(18)13-21-24(23,27-21)16-4-3-11-25-14-16/h3-4,11,14-15,17-21,26H,5-10,12-13H2,1-2H3/t15-,17-,18+,19-,20-,21+,22-,23-,24+/m0/s1.
What are the key properties of (1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol?
(1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol has a molecular weight of 367.53 g/mol, XLogP of 4.69, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4R,6R,7S,10S,11S,14S,16S)-7,11-dimethyl-6-pyridin-3-yl-5-oxapentacyclo[8.8.0.02,7.04,6.011,16]octadecan-14-ol is sourced from PubChem (CID 10642746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).