(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

C26H40O5 — CID 46881129

IUPAC(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
SMILESCC(=O)OC[C@@]1(C(=O)O)CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC[C@H]12)C[C@H]4CC(=O)C(C)C
InChIInChI=1S/C26H40O5/c1-16(2)20(28)12-19-14-25-11-8-22-24(4,21(25)7-6-18(19)13-25)9-5-10-26(22,23(29)30)15-31-17(3)27/h16,18-19,21-22H,5-15H2,1-4H3,(H,29,30)/t18-,19+,21-,22-,24-,25-,26-/m0/s1
InChIKeyWULRJXAZDBCIMJ-IQOHNXNXSA-N
MW432.60 g/mol
LogP5.26
Rot. Bonds6

About (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

(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 (PubChem CID 46881129) has the molecular formula C26H40O5 and a molecular weight of 432.60 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID46881129
Molecular FormulaC26H40O5
Molecular Weight432.60 g/mol
Exact Mass432.29
IUPAC Name(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
SMILESCC(=O)OC[C@@]1(C(=O)O)CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC[C@H]12)C[C@H]4CC(=O)C(C)C
InChIInChI=1S/C26H40O5/c1-16(2)20(28)12-19-14-25-11-8-22-24(4,21(25)7-6-18(19)13-25)9-5-10-26(22,23(29)30)15-31-17(3)27/h16,18-19,21-22H,5-15H2,1-4H3,(H,29,30)/t18-,19+,21-,22-,24-,25-,26-/m0/s1
InChIKeyWULRJXAZDBCIMJ-IQOHNXNXSA-N
XLogP5.26
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

5-(acetyloxymethyl)-9-methyl-14-(3-methyl-2-oxobutyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75224214
5-(acetyloxymethyl)-9-methyl-14-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 75170402
(1S,4S,5R,9S,10R,13R,14R)-5-(acetyloxymethyl)-14-(hydroxymethyl)-9-methyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid;hydrate
CID 139037642
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
[(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
(1S,4S,5R,9S,10R,13R)-9-methyl-14-methylidene-5-(2-methylpropanoyloxymethyl)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162966857
(1S,4S,5S,9S,10R,13R,14R)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 102296031
(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,4S,5R,9S,10S,13R,14S)-14-(methoxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 163080611
9-methyl-5-(2-methylbut-2-enoyloxymethyl)-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162974198

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OC[C@@]1(C(=O)O)CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC[C@H]12)C[C@H]4CC(=O)C(C)C.
What is the InChIKey of (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?
The InChIKey is WULRJXAZDBCIMJ-IQOHNXNXSA-N. The full InChI is InChI=1S/C26H40O5/c1-16(2)20(28)12-19-14-25-11-8-22-24(4,21(25)7-6-18(19)13-25)9-5-10-26(22,23(29)30)15-31-17(3)27/h16,18-19,21-22H,5-15H2,1-4H3,(H,29,30)/t18-,19+,21-,22-,24-,25-,26-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 432.60 g/mol, XLogP of 5.26, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 46881129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).