(1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide

C28H39NO2 — CID 42601336

IUPAC(1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
SMILESCc1ccc(CNC(=O)[C@]2(C)CCC[C@@]3(C)C4CC[C@@]5(C)C[C@]4(CCC32)CC5=O)cc1
InChIInChI=1S/C28H39NO2/c1-19-6-8-20(9-7-19)17-29-24(31)27(4)13-5-12-26(3)21(27)11-15-28-16-23(30)25(2,18-28)14-10-22(26)28/h6-9,21-22H,5,10-18H2,1-4H3,(H,29,31)/t21?,22?,25-,26+,27+,28-/m0/s1
InChIKeySCGLVFUCAHFLMI-NQPOPKTLSA-N
MW421.63 g/mol
LogP5.98
Rot. Bonds3

About (1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide

(1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide (PubChem CID 42601336) has the molecular formula C28H39NO2 and a molecular weight of 421.63 g/mol. Its IUPAC name is (1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide.

Molecular Properties

Compound Name(1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
PubChem CID42601336
Molecular FormulaC28H39NO2
Molecular Weight421.63 g/mol
Exact Mass421.30
IUPAC Name(1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
SMILESCc1ccc(CNC(=O)[C@]2(C)CCC[C@@]3(C)C4CC[C@@]5(C)C[C@]4(CCC32)CC5=O)cc1
InChIInChI=1S/C28H39NO2/c1-19-6-8-20(9-7-19)17-29-24(31)27(4)13-5-12-26(3)21(27)11-15-28-16-23(30)25(2,18-28)14-10-22(26)28/h6-9,21-22H,5,10-18H2,1-4H3,(H,29,31)/t21?,22?,25-,26+,27+,28-/m0/s1
InChIKeySCGLVFUCAHFLMI-NQPOPKTLSA-N
XLogP5.98
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.63
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
The IUPAC name of (1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide (CID 42601336) is (1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide.
What is the SMILES notation for (1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
The canonical SMILES for (1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide is Cc1ccc(CNC(=O)[C@]2(C)CCC[C@@]3(C)C4CC[C@@]5(C)C[C@]4(CCC32)CC5=O)cc1.
What is the InChIKey of (1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
The InChIKey is SCGLVFUCAHFLMI-NQPOPKTLSA-N. The full InChI is InChI=1S/C28H39NO2/c1-19-6-8-20(9-7-19)17-29-24(31)27(4)13-5-12-26(3)21(27)11-15-28-16-23(30)25(2,18-28)14-10-22(26)28/h6-9,21-22H,5,10-18H2,1-4H3,(H,29,31)/t21?,22?,25-,26+,27+,28-/m0/s1.
What are the key properties of (1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
(1R,5R,9S,13S)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide has a molecular weight of 421.63 g/mol, XLogP of 5.98, 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)-5,9,13-trimethyl-N-[(4-methylphenyl)methyl]-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide is sourced from PubChem (CID 42601336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).