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

C22H31NO3 — CID 176691830

IUPACN-[[(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
SMILESC#CC(=O)NC[C@]1(C)CCC[C@]2(C)C1CC[C@]13CC(=O)[C@](O)(CCC12)C3
InChIInChI=1S/C22H31NO3/c1-4-18(25)23-14-19(2)8-5-9-20(3)15(19)6-10-21-12-17(24)22(26,13-21)11-7-16(20)21/h1,15-16,26H,5-14H2,2-3H3,(H,23,25)/t15?,16?,19-,20+,21+,22-/m0/s1
InChIKeyZBEFQIQETJNDMR-KTDVMZFLSA-N
MW357.49 g/mol
LogP2.83
Rot. Bonds2

About 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

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 (PubChem CID 176691830) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(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
PubChem CID176691830
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC NameN-[[(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
SMILESC#CC(=O)NC[C@]1(C)CCC[C@]2(C)C1CC[C@]13CC(=O)[C@](O)(CCC12)C3
InChIInChI=1S/C22H31NO3/c1-4-18(25)23-14-19(2)8-5-9-20(3)15(19)6-10-21-12-17(24)22(26,13-21)11-7-16(20)21/h1,15-16,26H,5-14H2,2-3H3,(H,23,25)/t15?,16?,19-,20+,21+,22-/m0/s1
InChIKeyZBEFQIQETJNDMR-KTDVMZFLSA-N
XLogP2.83
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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-[[(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
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
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
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,4S,5R,9S,10S,13S)-5-(hydroxymethyl)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol
CID 162948047
13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 72829558
(4S,5R,9S,10R,13R)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 146489671
(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-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 42601330
(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
[(1R,4S,5R,9S,10R,13S)-13-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl (E)-4,4,4-trifluorobut-2-enoate
CID 51357242

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC(=O)NC[C@]1(C)CCC[C@]2(C)C1CC[C@]13CC(=O)[C@](O)(CCC12)C3.
What is the InChIKey of 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?
The InChIKey is ZBEFQIQETJNDMR-KTDVMZFLSA-N. The full InChI is InChI=1S/C22H31NO3/c1-4-18(25)23-14-19(2)8-5-9-20(3)15(19)6-10-21-12-17(24)22(26,13-21)11-7-16(20)21/h1,15-16,26H,5-14H2,2-3H3,(H,23,25)/t15?,16?,19-,20+,21+,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 357.49 g/mol, XLogP of 2.83, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176691830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).