(1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol

C22H37NO2 — CID 98475338

IUPAC(1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol
SMILESC[C@@H]1[C@H]2CC[C@]3(CC[C@@H]4[C@]5(C)CCC[C@]4(CN(CCO)C5)[C@@H]3C2)[C@@H]1O
InChIInChI=1S/C22H37NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h15-19,24-25H,3-14H2,1-2H3/t15-,16+,17-,18-,19-,20-,21-,22-/m1/s1
InChIKeyYGXRMWHUFMBLQJ-CSHDGZMQSA-N
MW347.54 g/mol
LogP3.29
Rot. Bonds2

About (1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol

(1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol (PubChem CID 98475338) has the molecular formula C22H37NO2 and a molecular weight of 347.54 g/mol. Its IUPAC name is (1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol.

Molecular Properties

Compound Name(1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol
PubChem CID98475338
Molecular FormulaC22H37NO2
Molecular Weight347.54 g/mol
Exact Mass347.28
IUPAC Name(1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol
SMILESC[C@@H]1[C@H]2CC[C@]3(CC[C@@H]4[C@]5(C)CCC[C@]4(CN(CCO)C5)[C@@H]3C2)[C@@H]1O
InChIInChI=1S/C22H37NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h15-19,24-25H,3-14H2,1-2H3/t15-,16+,17-,18-,19-,20-,21-,22-/m1/s1
InChIKeyYGXRMWHUFMBLQJ-CSHDGZMQSA-N
XLogP3.29
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.54
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol?
The IUPAC name of (1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol (CID 98475338) is (1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol.
What is the SMILES notation for (1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol?
The canonical SMILES for (1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol is C[C@@H]1[C@H]2CC[C@]3(CC[C@@H]4[C@]5(C)CCC[C@]4(CN(CCO)C5)[C@@H]3C2)[C@@H]1O.
What is the InChIKey of (1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol?
The InChIKey is YGXRMWHUFMBLQJ-CSHDGZMQSA-N. The full InChI is InChI=1S/C22H37NO2/c1-15-16-4-8-21(19(15)25)9-5-17-20(2)6-3-7-22(17,18(21)12-16)14-23(13-20)10-11-24/h15-19,24-25H,3-14H2,1-2H3/t15-,16+,17-,18-,19-,20-,21-,22-/m1/s1.
What are the key properties of (1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol?
(1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol has a molecular weight of 347.54 g/mol, XLogP of 3.29, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,5R,6R,7R,10R,11S)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-ol is sourced from PubChem (CID 98475338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).