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

C27H37NO2 — CID 42601330

IUPAC(1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
SMILESC[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)NCc3ccccc3)(CC1=O)C2
InChIInChI=1S/C27H37NO2/c1-24-14-10-21-25(2)12-7-13-26(3,23(30)28-17-19-8-5-4-6-9-19)20(25)11-15-27(21,18-24)16-22(24)29/h4-6,8-9,20-21H,7,10-18H2,1-3H3,(H,28,30)/t20?,21?,24-,25+,26+,27-/m0/s1
InChIKeyXXTWNNJUTAYEDM-HLJXVDICSA-N
MW407.60 g/mol
LogP5.67
Rot. Bonds3

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

(1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide (PubChem CID 42601330) has the molecular formula C27H37NO2 and a molecular weight of 407.60 g/mol. Its IUPAC name is (1R,5R,9S,13S)-N-benzyl-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-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
PubChem CID42601330
Molecular FormulaC27H37NO2
Molecular Weight407.60 g/mol
Exact Mass407.28
IUPAC Name(1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
SMILESC[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)NCc3ccccc3)(CC1=O)C2
InChIInChI=1S/C27H37NO2/c1-24-14-10-21-25(2)12-7-13-26(3,23(30)28-17-19-8-5-4-6-9-19)20(25)11-15-27(21,18-24)16-22(24)29/h4-6,8-9,20-21H,7,10-18H2,1-3H3,(H,28,30)/t20?,21?,24-,25+,26+,27-/m0/s1
InChIKeyXXTWNNJUTAYEDM-HLJXVDICSA-N
XLogP5.67
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.60
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

(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)-5,9,13-trimethyl-14-oxo-N-(2-piperidin-1-ylethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
CID 177493405
benzyl-dimethyl-[2-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyethyl]azanium bromide
CID 90667346
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)-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
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
(1R,4R,9R,10S,13R)-5-(azidomethyl)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-6-carboxamide
CID 122528712
triphenyl-[8-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxyoctyl]phosphanium
CID 122180229
triphenyl-[3-[(1R,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl]oxypropyl]phosphanium bromide
CID 122180224
(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
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

Frequently Asked Questions

What is the IUPAC name of (1R,5R,9S,13S)-N-benzyl-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-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide (CID 42601330) is (1R,5R,9S,13S)-N-benzyl-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-benzyl-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-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide is C[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)NCc3ccccc3)(CC1=O)C2.
What is the InChIKey of (1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
The InChIKey is XXTWNNJUTAYEDM-HLJXVDICSA-N. The full InChI is InChI=1S/C27H37NO2/c1-24-14-10-21-25(2)12-7-13-26(3,23(30)28-17-19-8-5-4-6-9-19)20(25)11-15-27(21,18-24)16-22(24)29/h4-6,8-9,20-21H,7,10-18H2,1-3H3,(H,28,30)/t20?,21?,24-,25+,26+,27-/m0/s1.
What are the key properties of (1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
(1R,5R,9S,13S)-N-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide has a molecular weight of 407.60 g/mol, XLogP of 5.67, 3 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-benzyl-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide is sourced from PubChem (CID 42601330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).