(1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol

C21H35NO2 — CID 163127005

IUPAC(1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol
SMILESC[C@@H]1[C@@H]2C[C@@H]3[C@@](CC[C@H]4[C@@]5(C)CCC[C@@]34CN(CCO)C5)(C2)[C@H]1O
InChIInChI=1S/C21H35NO2/c1-14-15-10-17-20(11-15,18(14)24)7-4-16-19(2)5-3-6-21(16,17)13-22(12-19)8-9-23/h14-18,23-24H,3-13H2,1-2H3/t14-,15-,16+,17-,18+,19+,20-,21+/m1/s1
InChIKeyDRPYOMCSQMSASH-BRIMZJBHSA-N
MW333.52 g/mol
LogP2.90
Rot. Bonds2

About (1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol

(1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol (PubChem CID 163127005) has the molecular formula C21H35NO2 and a molecular weight of 333.52 g/mol. Its IUPAC name is (1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol.

Molecular Properties

Compound Name(1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol
PubChem CID163127005
Molecular FormulaC21H35NO2
Molecular Weight333.52 g/mol
Exact Mass333.27
IUPAC Name(1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol
SMILESC[C@@H]1[C@@H]2C[C@@H]3[C@@](CC[C@H]4[C@@]5(C)CCC[C@@]34CN(CCO)C5)(C2)[C@H]1O
InChIInChI=1S/C21H35NO2/c1-14-15-10-17-20(11-15,18(14)24)7-4-16-19(2)5-3-6-21(16,17)13-22(12-19)8-9-23/h14-18,23-24H,3-13H2,1-2H3/t14-,15-,16+,17-,18+,19+,20-,21+/m1/s1
InChIKeyDRPYOMCSQMSASH-BRIMZJBHSA-N
XLogP2.90
TPSA43.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.52
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
[13-(2-hydroxyethyl)-11-methyl-5-methylidene-18-oxo-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-6-yl] acetate
CID 163067591
(1S,2S,4R,6R,7R,10R,11S)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-8-one
CID 162978825
2-[(1S,2S,4S,5S,6R,7S,8S,10R,11R)-8-benzoyloxy-6-hydroxy-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-13-yl]ethyl benzoate
CID 163140179
(1R,2S,4S,7S,10S,11R)-6-hydroxy-13-(2-hydroxyethyl)-11-methyl-5-methylidene-13-azapentacyclo[9.3.3.24,7.01,10.02,7]nonadecan-12-one
CID 22210006
(1R,4S,5R,9S,10S,13R,14R,15S)-15-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162895179
1,3,6,6-tetramethylbicyclo[2.2.2]octan-2-ol
CID 23398442
3-ethyl-1,5-dimethyl-3-azabicyclo[3.3.1]nonan-9-ol
CID 130146772
(3R,3aR,4aS,5R,8aR,9aR)-3-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-8a-methylspiro[3a,4,4a,6,7,8,9,9a-octahydro-3H-benzo[f][1]benzofuran-5,2'-oxirane]-2-one
CID 7083709
(1S,5R,8R,10R,11R,14S)-7-(2-hydroxyethyl)-5-methyl-13-methylidene-9-oxa-7-azahexacyclo[8.6.2.211,14.01,8.05,17.011,16]icosan-12-one
CID 121444909
methoxymethane;2-pyrrolidin-1-ylethanol
CID 142059876
(1R,2S,4S,6R,7S,10S,11R)-11-methyl-5-methylidene-13-oxa-16-azahexacyclo[9.6.3.24,7.01,10.02,7.012,16]docosan-6-ol
CID 15559849

Frequently Asked Questions

What is the IUPAC name of (1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol?
The IUPAC name of (1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol (CID 163127005) is (1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol.
What is the SMILES notation for (1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol?
The canonical SMILES for (1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol is C[C@@H]1[C@@H]2C[C@@H]3[C@@](CC[C@H]4[C@@]5(C)CCC[C@@]34CN(CCO)C5)(C2)[C@H]1O.
What is the InChIKey of (1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol?
The InChIKey is DRPYOMCSQMSASH-BRIMZJBHSA-N. The full InChI is InChI=1S/C21H35NO2/c1-14-15-10-17-20(11-15,18(14)24)7-4-16-19(2)5-3-6-21(16,17)13-22(12-19)8-9-23/h14-18,23-24H,3-13H2,1-2H3/t14-,15-,16+,17-,18+,19+,20-,21+/m1/s1.
What are the key properties of (1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol?
(1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol has a molecular weight of 333.52 g/mol, XLogP of 2.90, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,4R,5R,6S,7R,10S,11R)-13-(2-hydroxyethyl)-5,11-dimethyl-13-azapentacyclo[9.3.3.14,7.01,10.02,7]octadecan-6-ol is sourced from PubChem (CID 163127005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).