(1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C20H32O3 — CID 122164555

IUPAC(1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12CCC3[C@@](CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]34C)(CC1O)C2
InChIInChI=1S/C20H32O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-15,21H,4-12H2,1-3H3,(H,22,23)/t13-,14?,15?,17-,18+,19+,20-/m0/s1
InChIKeyLXNQITSPGGEHPV-GAKRIXCDSA-N
MW320.47 g/mol
LogP4.23
Rot. Bonds1

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

(1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 122164555) has the molecular formula C20H32O3 and a molecular weight of 320.47 g/mol. Its IUPAC name is (1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID122164555
Molecular FormulaC20H32O3
Molecular Weight320.47 g/mol
Exact Mass320.24
IUPAC Name(1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12CCC3[C@@](CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]34C)(CC1O)C2
InChIInChI=1S/C20H32O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-15,21H,4-12H2,1-3H3,(H,22,23)/t13-,14?,15?,17-,18+,19+,20-/m0/s1
InChIKeyLXNQITSPGGEHPV-GAKRIXCDSA-N
XLogP4.23
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.47
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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

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Related Compounds

(1S,4S,5R,9S,10R,12S,13R)-12-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 56958082
(1R,4R,5S,9R,13S,14S)-14-acetyloxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23857578
(1S,4S,5S,9S,10R,12R,13R)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 21123975
(5R,9S,12S,13S)-5,9,13-trimethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 3010317
(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
(1S,4S,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827400
(1S,4R,5S,9R,10R,13S,14S)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827398
(1S,4S,5S,9R,10R,13S,14R)-14-hydroxy-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 124827401
(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 67250652
(1S,5R,9S,13S,14S)-14-(hydroxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3000474
(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 (1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 122164555) is (1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C[C@@]12CCC3[C@@](CC[C@@H]4[C@](C)(C(=O)O)CCC[C@@]34C)(CC1O)C2.
What is the InChIKey of (1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is LXNQITSPGGEHPV-GAKRIXCDSA-N. The full InChI is InChI=1S/C20H32O3/c1-17-9-5-14-18(2)7-4-8-19(3,16(22)23)13(18)6-10-20(14,12-17)11-15(17)21/h13-15,21H,4-12H2,1-3H3,(H,22,23)/t13-,14?,15?,17-,18+,19+,20-/m0/s1.
What are the key properties of (1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 320.47 g/mol, XLogP of 4.23, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,9S,13S)-14-hydroxy-5,9,13-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 122164555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).