(1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol

C22H35NO3 — CID 101118337

IUPAC(1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol
SMILESC=C1[C@H]2CC[C@@]3([C@H](O)C[C@@H]4[C@@]5(C)CCC[C@@]4(CN(CCO)C5)[C@@H]3C2)[C@@H]1O
InChIInChI=1S/C22H35NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-19,24-26H,1,3-13H2,2H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1
InChIKeyLAGBIQKFHSDYJZ-GADKELDLSA-N
MW361.53 g/mol
LogP2.19
Rot. Bonds2

About (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol

(1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol (PubChem CID 101118337) has the molecular formula C22H35NO3 and a molecular weight of 361.53 g/mol. Its IUPAC name is (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol.

Molecular Properties

Compound Name(1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol
PubChem CID101118337
Molecular FormulaC22H35NO3
Molecular Weight361.53 g/mol
Exact Mass361.26
IUPAC Name(1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol
SMILESC=C1[C@H]2CC[C@@]3([C@H](O)C[C@@H]4[C@@]5(C)CCC[C@@]4(CN(CCO)C5)[C@@H]3C2)[C@@H]1O
InChIInChI=1S/C22H35NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-19,24-26H,1,3-13H2,2H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1
InChIKeyLAGBIQKFHSDYJZ-GADKELDLSA-N
XLogP2.19
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.53
LogP ≤ 52.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol 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 (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol?
The IUPAC name of (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol (CID 101118337) is (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol.
What is the SMILES notation for (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol?
The canonical SMILES for (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol is C=C1[C@H]2CC[C@@]3([C@H](O)C[C@@H]4[C@@]5(C)CCC[C@@]4(CN(CCO)C5)[C@@H]3C2)[C@@H]1O.
What is the InChIKey of (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol?
The InChIKey is LAGBIQKFHSDYJZ-GADKELDLSA-N. The full InChI is InChI=1S/C22H35NO3/c1-14-15-4-7-22(19(14)26)17(10-15)21-6-3-5-20(2,16(21)11-18(22)25)12-23(13-21)8-9-24/h15-19,24-26H,1,3-13H2,2H3/t15-,16+,17-,18+,19+,20-,21-,22+/m0/s1.
What are the key properties of (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol?
(1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol has a molecular weight of 361.53 g/mol, XLogP of 2.19, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4S,6R,7R,8R,10R,11R)-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecane-6,8-diol is sourced from PubChem (CID 101118337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).