3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide

C31H54N2O3 — CID 166965627

IUPAC3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide
SMILESC[C@H](CO)CC[C@@H]1C[C@H]2C(CC3[C@@H]4CC[C@@H]5C[C@@H](NC(=O)CCN(C)C)CC[C@]5(C)C4CC[C@@]32C)O1
InChIInChI=1S/C31H54N2O3/c1-20(19-34)6-8-23-17-27-28(36-23)18-26-24-9-7-21-16-22(32-29(35)12-15-33(4)5)10-13-30(21,2)25(24)11-14-31(26,27)3/h20-28,34H,6-19H2,1-5H3,(H,32,35)/t20-,21+,22-,23+,24+,25?,26?,27-,28?,30-,31-/m0/s1
InChIKeyASJSKECWFWVXQS-UXVSKQJOSA-N
MW502.78 g/mol
LogP5.26
Rot. Bonds8

About 3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide

3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide (PubChem CID 166965627) has the molecular formula C31H54N2O3 and a molecular weight of 502.78 g/mol. Its IUPAC name is 3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide.

Molecular Properties

Compound Name3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide
PubChem CID166965627
Molecular FormulaC31H54N2O3
Molecular Weight502.78 g/mol
Exact Mass502.41
IUPAC Name3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide
SMILESC[C@H](CO)CC[C@@H]1C[C@H]2C(CC3[C@@H]4CC[C@@H]5C[C@@H](NC(=O)CCN(C)C)CC[C@]5(C)C4CC[C@@]32C)O1
InChIInChI=1S/C31H54N2O3/c1-20(19-34)6-8-23-17-27-28(36-23)18-26-24-9-7-21-16-22(32-29(35)12-15-33(4)5)10-13-30(21,2)25(24)11-14-31(26,27)3/h20-28,34H,6-19H2,1-5H3,(H,32,35)/t20-,21+,22-,23+,24+,25?,26?,27-,28?,30-,31-/m0/s1
InChIKeyASJSKECWFWVXQS-UXVSKQJOSA-N
XLogP5.26
TPSA61.80 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.78
LogP ≤ 55.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide 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

N-[6-(4-hydroxy-3-methylbutyl)-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]piperazine-1-carboxamide;2-methylpropane
CID 142393006
(2S)-2-methyl-4-[(1R,6R,8R,9S,13S,18R)-9,13,16-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]butan-1-ol
CID 166965642
3-(dimethylamino)-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
CID 162710896
(1R,2S,4S,7S,8R,9S,12S,13S)-6-(4-hydroxy-3-methylbutyl)-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-ol
CID 22212058
(2S)-4-[(1R,2S,7S,9S,12S,13S,16R,18R)-16-amino-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-6-yl]-2-methylbutan-1-ol
CID 142392992
[(1R,2S,4S,6S,7R,8R,9S,12S,13S,16S,18S)-6-[(3R)-4-hydroxy-3-methylbutyl]-7,9,13-trimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl] acetate
CID 99576053
2-amino-N-[(8R,9S,10S,13S,14S,17S)-17-[(1R)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 70506245
methyl (4R)-4-[(3R)-3-[2-(dimethylamino)ethylamino]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate
CID 146210112
N-[3-(dimethylamino)propyl]-N'-[(1R,2S,4S,5'S,6R,7S,8R,9S,12S,13S,16R,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanediamide
CID 176807157
2-amino-N-[(3S,10S,13R,17R)-10,13-dimethyl-17-[(2R)-6-methylheptan-2-yl]-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-3-yl]acetamide
CID 121392006
methyl (2S,4S)-1-[2-amino-6-(dimethylamino)hexanoyl]-4-[3-[(3R,10S,13R)-3-hydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoylamino]pyrrolidine-2-carboxylate
CID 71001503
3-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-3-oxo-N-[(1R,2S,4S,5'S,6R,7S,8R,9S,13S,16S,18R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosane-6,2'-oxane]-16-yl]propanamide
CID 176807181

Frequently Asked Questions

What is the IUPAC name of 3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide?
The IUPAC name of 3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide (CID 166965627) is 3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide.
What is the SMILES notation for 3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide?
The canonical SMILES for 3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide is C[C@H](CO)CC[C@@H]1C[C@H]2C(CC3[C@@H]4CC[C@@H]5C[C@@H](NC(=O)CCN(C)C)CC[C@]5(C)C4CC[C@@]32C)O1.
What is the InChIKey of 3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide?
The InChIKey is ASJSKECWFWVXQS-UXVSKQJOSA-N. The full InChI is InChI=1S/C31H54N2O3/c1-20(19-34)6-8-23-17-27-28(36-23)18-26-24-9-7-21-16-22(32-29(35)12-15-33(4)5)10-13-30(21,2)25(24)11-14-31(26,27)3/h20-28,34H,6-19H2,1-5H3,(H,32,35)/t20-,21+,22-,23+,24+,25?,26?,27-,28?,30-,31-/m0/s1.
What are the key properties of 3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide?
3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide has a molecular weight of 502.78 g/mol, XLogP of 5.26, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(dimethylamino)-N-[(1R,6R,8R,9S,13S,16S,18R)-6-[(3S)-4-hydroxy-3-methylbutyl]-9,13-dimethyl-5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icosan-16-yl]propanamide is sourced from PubChem (CID 166965627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).