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

C22H31NO3 — CID 176691833

IUPACN-[[(5R,9R,13S)-9,13-dimethyl-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl]prop-2-ynamide
SMILESC#CC(=O)NC[C@@H]1CCC[C@]2(C)C1CCC13CC(=O)O[C@@](C)(CCC12)C3
InChIInChI=1S/C22H31NO3/c1-4-18(24)23-13-15-6-5-9-21(3)16(15)7-11-22-12-19(25)26-20(2,14-22)10-8-17(21)22/h1,15-17H,5-14H2,2-3H3,(H,23,24)/t15-,16?,17?,20-,21+,22?/m0/s1
InChIKeyBOGFVGBSIJKQJC-LFXIGLIQSA-N
MW357.49 g/mol
LogP3.44
Rot. Bonds2

About 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

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 (PubChem CID 176691833) has the molecular formula C22H31NO3 and a molecular weight of 357.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[[(5R,9R,13S)-9,13-dimethyl-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl]prop-2-ynamide
PubChem CID176691833
Molecular FormulaC22H31NO3
Molecular Weight357.49 g/mol
Exact Mass357.23
IUPAC NameN-[[(5R,9R,13S)-9,13-dimethyl-15-oxo-14-oxatetracyclo[11.3.1.01,10.04,9]heptadecan-5-yl]methyl]prop-2-ynamide
SMILESC#CC(=O)NC[C@@H]1CCC[C@]2(C)C1CCC13CC(=O)O[C@@](C)(CCC12)C3
InChIInChI=1S/C22H31NO3/c1-4-18(24)23-13-15-6-5-9-21(3)16(15)7-11-22-12-19(25)26-20(2,14-22)10-8-17(21)22/h1,15-17H,5-14H2,2-3H3,(H,23,24)/t15-,16?,17?,20-,21+,22?/m0/s1
InChIKeyBOGFVGBSIJKQJC-LFXIGLIQSA-N
XLogP3.44
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.49
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 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 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,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
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
(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,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
13-(hydroxymethyl)-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbaldehyde
CID 72829558
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
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,4R,5S,9R,10R,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-13-ol
CID 155276840

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C#CC(=O)NC[C@@H]1CCC[C@]2(C)C1CCC13CC(=O)O[C@@](C)(CCC12)C3.
What is the InChIKey of 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?
The InChIKey is BOGFVGBSIJKQJC-LFXIGLIQSA-N. The full InChI is InChI=1S/C22H31NO3/c1-4-18(24)23-13-15-6-5-9-21(3)16(15)7-11-22-12-19(25)26-20(2,14-22)10-8-17(21)22/h1,15-17H,5-14H2,2-3H3,(H,23,24)/t15-,16?,17?,20-,21+,22?/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 357.49 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 176691833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).