(1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C36H62O4 — CID 162995007

IUPAC(1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C36H62O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-32(37)40-27-29-26-36-24-21-30-34(2,31(36)20-19-28(29)25-36)22-17-23-35(30,3)33(38)39/h28-31H,4-27H2,1-3H3,(H,38,39)/t28-,29+,30+,31+,34-,35-,36+/m1/s1
InChIKeyNWZGUHKMESAQNE-IOGQJSDKSA-N
MW558.89 g/mol
LogP10.12
Rot. Bonds17

About (1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 162995007) has the molecular formula C36H62O4 and a molecular weight of 558.89 g/mol. Its IUPAC name is (1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID162995007
Molecular FormulaC36H62O4
Molecular Weight558.89 g/mol
Exact Mass558.46
IUPAC Name(1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESCCCCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3
InChIInChI=1S/C36H62O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-32(37)40-27-29-26-36-24-21-30-34(2,31(36)20-19-28(29)25-36)22-17-23-35(30,3)33(38)39/h28-31H,4-27H2,1-3H3,(H,38,39)/t28-,29+,30+,31+,34-,35-,36+/m1/s1
InChIKeyNWZGUHKMESAQNE-IOGQJSDKSA-N
XLogP10.12
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.89
LogP ≤ 510.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

(1S,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 163080611
(1S,5R,9S,13S,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3000474
(1R,4R,5S,9S,10S,13S,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51436397
(1R,4S,5S,9R,10S,13S,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 38356827
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
[(1R,4R,9R,10S,13R,14R)-5-formyl-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 90937654
5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75170402
[(1S,2S)-2-(octanoyloxymethyl)cyclohexyl]methyl octanoate
CID 10862202
(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 73351871
[2-(hexanoyloxymethyl)cyclohexyl]methyl hexanoate
CID 101298144
(1S,4S,5R,9S,10R,13S,14S)-5-(acetyloxymethyl)-9-methyl-14-(3-methyl-2-oxobutyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 46881129
(1R,4R,9R,10S,13R,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 69166455

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 162995007) is (1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is CCCCCCCCCCCCCCCC(=O)OC[C@@H]1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@@]4(C)C(=O)O)[C@@H]2CC[C@@H]1C3.
What is the InChIKey of (1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is NWZGUHKMESAQNE-IOGQJSDKSA-N. The full InChI is InChI=1S/C36H62O4/c1-4-5-6-7-8-9-10-11-12-13-14-15-16-18-32(37)40-27-29-26-36-24-21-30-34(2,31(36)20-19-28(29)25-36)22-17-23-35(30,3)33(38)39/h28-31H,4-27H2,1-3H3,(H,38,39)/t28-,29+,30+,31+,34-,35-,36+/m1/s1.
What are the key properties of (1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 558.89 g/mol, XLogP of 10.12, 17 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,9S,10R,13R,14R)-14-(hexadecanoyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 162995007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).