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

C21H32O4 — CID 73351871

IUPAC(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC[C@@H]21)C[C@@H]4C(=O)O
InChIInChI=1S/C21H32O4/c1-19-8-4-9-20(2,18(24)25-3)15(19)7-10-21-11-13(5-6-16(19)21)14(12-21)17(22)23/h13-16H,4-12H2,1-3H3,(H,22,23)/t13-,14-,15-,16-,19+,20+,21-/m0/s1
InChIKeyYDAVVXOXSSFVPF-WWMBZLLNSA-N
MW348.48 g/mol
LogP4.27
Rot. Bonds2

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

(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid (PubChem CID 73351871) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
PubChem CID73351871
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
SMILESCOC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC[C@@H]21)C[C@@H]4C(=O)O
InChIInChI=1S/C21H32O4/c1-19-8-4-9-20(2,18(24)25-3)15(19)7-10-21-11-13(5-6-16(19)21)14(12-21)17(22)23/h13-16H,4-12H2,1-3H3,(H,22,23)/t13-,14-,15-,16-,19+,20+,21-/m0/s1
InChIKeyYDAVVXOXSSFVPF-WWMBZLLNSA-N
XLogP4.27
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (1S,4S,5R,9S,10R,13S,14S)-14-(1,3-diazinan-2-yl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 73348782
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
methyl 5,9,13-trimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 534680
methyl 14-hydroxy-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 578772
methyl 5-hydroxy-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
CID 162978068
(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,4S,9S,10R,13S,14S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 102004394
(1S,4S,9S,10S)-5,5,9-trimethyl-6-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid
CID 129316554
[(1S,4S,5S,9S,10R,13R,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carbonyl] (1S,4R,9R,10R,13R,14S)-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylate
CID 163097129
(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
(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
(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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The IUPAC name of (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) is (1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The canonical SMILES for (1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid is COC(=O)[C@]1(C)CCC[C@@]2(C)[C@@H]3CC[C@H]4C[C@@]3(CC[C@@H]21)C[C@@H]4C(=O)O.
What is the InChIKey of (1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
The InChIKey is YDAVVXOXSSFVPF-WWMBZLLNSA-N. The full InChI is InChI=1S/C21H32O4/c1-19-8-4-9-20(2,18(24)25-3)15(19)7-10-21-11-13(5-6-16(19)21)14(12-21)17(22)23/h13-16H,4-12H2,1-3H3,(H,22,23)/t13-,14-,15-,16-,19+,20+,21-/m0/s1.
What are the key properties of (1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid?
(1S,4S,5R,9S,10R,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid has a molecular weight of 348.48 g/mol, XLogP of 4.27, 2 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,13S,14S)-5-methoxycarbonyl-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-14-carboxylic acid is sourced from PubChem (CID 73351871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).