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

C23H33NO2 — CID 176691812

IUPACN-[[(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
SMILESC#CC(=O)NC[C@]1(C)CCC[C@]2(C)C1CC[C@@]13C[C@@H](CCC21)C(=C)[C@@H]3O
InChIInChI=1S/C23H33NO2/c1-5-19(25)24-14-21(3)10-6-11-22(4)17(21)9-12-23-13-16(7-8-18(22)23)15(2)20(23)26/h1,16-18,20,26H,2,6-14H2,3-4H3,(H,24,25)/t16-,17?,18?,20+,21+,22-,23-/m1/s1
InChIKeyCBMFIWJSNLVMTK-KTABCBKJSA-N
MW355.52 g/mol
LogP3.68
Rot. Bonds2

About 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

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 (PubChem CID 176691812) has the molecular formula C23H33NO2 and a molecular weight of 355.52 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID176691812
Molecular FormulaC23H33NO2
Molecular Weight355.52 g/mol
Exact Mass355.25
IUPAC NameN-[[(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
SMILESC#CC(=O)NC[C@]1(C)CCC[C@]2(C)C1CC[C@@]13C[C@@H](CCC21)C(=C)[C@@H]3O
InChIInChI=1S/C23H33NO2/c1-5-19(25)24-14-21(3)10-6-11-22(4)17(21)9-12-23-13-16(7-8-18(22)23)15(2)20(23)26/h1,16-18,20,26H,2,6-14H2,3-4H3,(H,24,25)/t16-,17?,18?,20+,21+,22-,23-/m1/s1
InChIKeyCBMFIWJSNLVMTK-KTABCBKJSA-N
XLogP3.68
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.52
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

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,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892
sulfane;(4R,10S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-15-ol
CID 157284040
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-[[(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
(1R,4S,5S,6R,9S,10S,15S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,15-diol
CID 170915143
[5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163011328
(1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
CID 26390434
(1R,4S,6S,7S,9R,10S,13S,15S)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-6,7,15-triol
CID 165358347

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC(=O)NC[C@]1(C)CCC[C@]2(C)C1CC[C@@]13C[C@@H](CCC21)C(=C)[C@@H]3O.
What is the InChIKey of 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?
The InChIKey is CBMFIWJSNLVMTK-KTABCBKJSA-N. The full InChI is InChI=1S/C23H33NO2/c1-5-19(25)24-14-21(3)10-6-11-22(4)17(21)9-12-23-13-16(7-8-18(22)23)15(2)20(23)26/h1,16-18,20,26H,2,6-14H2,3-4H3,(H,24,25)/t16-,17?,18?,20+,21+,22-,23-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 355.52 g/mol, XLogP of 3.68, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176691812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).