(1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide

C24H39NO2 — CID 42601326

IUPAC(1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
SMILESCC(C)(C)NC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)CC4=O
InChIInChI=1S/C24H39NO2/c1-20(2,3)25-19(27)23(6)11-7-10-22(5)16(23)9-13-24-14-18(26)21(4,15-24)12-8-17(22)24/h16-17H,7-15H2,1-6H3,(H,25,27)/t16?,17?,21-,22+,23+,24-/m0/s1
InChIKeyNEOONGYNIJYGRY-VAVNPHBKSA-N
MW373.58 g/mol
LogP5.27
Rot. Bonds1

About (1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide

(1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide (PubChem CID 42601326) has the molecular formula C24H39NO2 and a molecular weight of 373.58 g/mol. Its IUPAC name is (1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide.

Molecular Properties

Compound Name(1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
PubChem CID42601326
Molecular FormulaC24H39NO2
Molecular Weight373.58 g/mol
Exact Mass373.30
IUPAC Name(1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
SMILESCC(C)(C)NC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)CC4=O
InChIInChI=1S/C24H39NO2/c1-20(2,3)25-19(27)23(6)11-7-10-22(5)16(23)9-13-24-14-18(26)21(4,15-24)12-8-17(22)24/h16-17H,7-15H2,1-6H3,(H,25,27)/t16?,17?,21-,22+,23+,24-/m0/s1
InChIKeyNEOONGYNIJYGRY-VAVNPHBKSA-N
XLogP5.27
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide with MolForge

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Related Compounds

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
(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,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)-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
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-[[(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
2-[[(1R,4S,5R,9S,10R,13R)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]amino]acetic acid
CID 134180066
(1S,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118357138
2-(4-methylpiperazin-1-yl)ethyl (1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 177393766
(2S,4R)-4-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypyrrolidine-2-carboxylic acid
CID 46854324

Frequently Asked Questions

What is the IUPAC name of (1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
The IUPAC name of (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) is (1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide.
What is the SMILES notation for (1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
The canonical SMILES for (1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide is CC(C)(C)NC(=O)[C@]1(C)CCC[C@@]2(C)C3CC[C@@]4(C)C[C@]3(CCC21)CC4=O.
What is the InChIKey of (1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
The InChIKey is NEOONGYNIJYGRY-VAVNPHBKSA-N. The full InChI is InChI=1S/C24H39NO2/c1-20(2,3)25-19(27)23(6)11-7-10-22(5)16(23)9-13-24-14-18(26)21(4,15-24)12-8-17(22)24/h16-17H,7-15H2,1-6H3,(H,25,27)/t16?,17?,21-,22+,23+,24-/m0/s1.
What are the key properties of (1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
(1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide has a molecular weight of 373.58 g/mol, XLogP of 5.27, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,9S,13S)-N-tert-butyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide is sourced from PubChem (CID 42601326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).