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

C28H39NO3 — CID 42601335

IUPAC(1R,5R,9S,13S)-N-[(4-methoxyphenyl)methyl]-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
SMILESCOc1ccc(CNC(=O)[C@]2(C)CCC[C@@]3(C)C4CC[C@@]5(C)C[C@]4(CCC32)CC5=O)cc1
InChIInChI=1S/C28H39NO3/c1-25-14-10-22-26(2)12-5-13-27(3,21(26)11-15-28(22,18-25)16-23(25)30)24(31)29-17-19-6-8-20(32-4)9-7-19/h6-9,21-22H,5,10-18H2,1-4H3,(H,29,31)/t21?,22?,25-,26+,27+,28-/m0/s1
InChIKeyYLHJJCIMCUBIGM-NQPOPKTLSA-N
MW437.62 g/mol
LogP5.68
Rot. Bonds4

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

(1R,5R,9S,13S)-N-[(4-methoxyphenyl)methyl]-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide (PubChem CID 42601335) has the molecular formula C28H39NO3 and a molecular weight of 437.62 g/mol. Its IUPAC name is (1R,5R,9S,13S)-N-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
PubChem CID42601335
Molecular FormulaC28H39NO3
Molecular Weight437.62 g/mol
Exact Mass437.29
IUPAC Name(1R,5R,9S,13S)-N-[(4-methoxyphenyl)methyl]-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide
SMILESCOc1ccc(CNC(=O)[C@]2(C)CCC[C@@]3(C)C4CC[C@@]5(C)C[C@]4(CCC32)CC5=O)cc1
InChIInChI=1S/C28H39NO3/c1-25-14-10-22-26(2)12-5-13-27(3,21(26)11-15-28(22,18-25)16-23(25)30)24(31)29-17-19-6-8-20(32-4)9-7-19/h6-9,21-22H,5,10-18H2,1-4H3,(H,29,31)/t21?,22?,25-,26+,27+,28-/m0/s1
InChIKeyYLHJJCIMCUBIGM-NQPOPKTLSA-N
XLogP5.68
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.62
LogP ≤ 55.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (1R,5R,9S,13S)-N-[(4-methoxyphenyl)methyl]-5,9,13-trimethyl-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)-N-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide (CID 42601335) is (1R,5R,9S,13S)-N-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-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-[(4-methoxyphenyl)methyl]-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide is COc1ccc(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)-N-[(4-methoxyphenyl)methyl]-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
The InChIKey is YLHJJCIMCUBIGM-NQPOPKTLSA-N. The full InChI is InChI=1S/C28H39NO3/c1-25-14-10-22-26(2)12-5-13-27(3,21(26)11-15-28(22,18-25)16-23(25)30)24(31)29-17-19-6-8-20(32-4)9-7-19/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)-N-[(4-methoxyphenyl)methyl]-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide?
(1R,5R,9S,13S)-N-[(4-methoxyphenyl)methyl]-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide has a molecular weight of 437.62 g/mol, XLogP of 5.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,9S,13S)-N-[(4-methoxyphenyl)methyl]-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxamide is sourced from PubChem (CID 42601335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).