N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide

C23H33NO2 — CID 176691804

IUPACN-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
SMILESC#CC(=O)NC[C@]1(C)CCC[C@]2(C)C1CC[C@@]13CC(=O)[C@@](C)(CCC12)C3
InChIInChI=1S/C23H33NO2/c1-5-19(26)24-15-21(3)9-6-10-22(4)16(21)8-12-23-13-18(25)20(2,14-23)11-7-17(22)23/h1,16-17H,6-15H2,2-4H3,(H,24,26)/t16?,17?,20-,21-,22+,23-/m0/s1
InChIKeyQHZFLGCAOUVYFV-SJLAEYMESA-N
MW355.52 g/mol
LogP4.11
Rot. Bonds2

About N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide

N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide (PubChem CID 176691804) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide.

Molecular Properties

Compound NameN-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
PubChem CID176691804
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC NameN-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
SMILESC#CC(=O)NC[C@]1(C)CCC[C@]2(C)C1CC[C@@]13CC(=O)[C@@](C)(CCC12)C3
InChIInChI=1S/C23H33NO2/c1-5-19(26)24-15-21(3)9-6-10-22(4)16(21)8-12-23-13-18(25)20(2,14-23)11-7-17(22)23/h1,16-17H,6-15H2,2-4H3,(H,24,26)/t16?,17?,20-,21-,22+,23-/m0/s1
InChIKeyQHZFLGCAOUVYFV-SJLAEYMESA-N
XLogP4.11
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide with MolForge

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Related Compounds

N-[[(1R,5R,9S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
CID 176691762
N-[[(1S,5R,9S,13S)-13-hydroxy-5,9-dimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
CID 176691830
N-[[(1S,5R,9S,13R)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
CID 176691796
(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxo-N-(2-piperidin-1-ylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 177493405
(1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 42601326
N-[[(1R,5R,9R,13R,15S)-15-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide
CID 176691812
(1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 42601330
potassium (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 72720706
1-methyl-3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]urea
CID 76900212
N-[[(5R,9R,13S)-9,13-dimethyl-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl]prop-2-ynamide
CID 176691833
(1R,5R,9S,13S)-5,9,13-trimethyl-5-(piperidine-1-carbonyl)tetracyclo[11.2.1.01,10.04,9]hexadecan-14-one
CID 42601332
(1R,5R,9S,13S)-5-(2-hydroxyacetyl)-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-one;(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 167658545

Frequently Asked Questions

What is the IUPAC name of N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide?
The IUPAC name of N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide (CID 176691804) is N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide.
What is the SMILES notation for N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide?
The canonical SMILES for N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide is C#CC(=O)NC[C@]1(C)CCC[C@]2(C)C1CC[C@@]13CC(=O)[C@@](C)(CCC12)C3.
What is the InChIKey of N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide?
The InChIKey is QHZFLGCAOUVYFV-SJLAEYMESA-N. The full InChI is InChI=1S/C23H33NO2/c1-5-19(26)24-15-21(3)9-6-10-22(4)16(21)8-12-23-13-18(25)20(2,14-23)11-7-17(22)23/h1,16-17H,6-15H2,2-4H3,(H,24,26)/t16?,17?,20-,21-,22+,23-/m0/s1.
What are the key properties of N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide?
N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide has a molecular weight of 355.52 g/mol, XLogP of 4.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl]prop-2-ynamide is sourced from PubChem (CID 176691804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).