(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C20H30O3 — CID 42601320

IUPAC(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2
InChIInChI=1S/C20H30O3/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/h13-14H,4-12H2,1-3H3,(H,22,23)/t13?,14?,17-,18+,19+,20-/m0/s1
InChIKeyKFVUFODCZDRVSS-XCDUIVLNSA-N
MW318.46 g/mol
LogP4.44
Rot. Bonds1

About (1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 42601320) has the molecular formula C20H30O3 and a molecular weight of 318.46 g/mol. Its IUPAC name is (1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID42601320
Molecular FormulaC20H30O3
Molecular Weight318.46 g/mol
Exact Mass318.22
IUPAC Name(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2
InChIInChI=1S/C20H30O3/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/h13-14H,4-12H2,1-3H3,(H,22,23)/t13?,14?,17-,18+,19+,20-/m0/s1
InChIKeyKFVUFODCZDRVSS-XCDUIVLNSA-N
XLogP4.44
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.46
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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

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Related Compounds

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CID 6674
Isosteviol
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(4R)-4-[(3R,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
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Maytenonic acid
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19-Trachylobanoic acid
CID 14262763
Ursocholanic Acid
CID 92803
(5beta)-3,12-Dioxocholan-24-oic acid
CID 94248
ent-15-Oxo-16-kauren-19-oic acid
CID 3232
(4R)-4-[(3S,5R,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3-(2-methyl-2-oxidanyl-propyl)-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoic acid
CID 132492942
(5R,9S)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 23983724

Frequently Asked Questions

What is the IUPAC name of (1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 42601320) is (1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C[C@@]12CCC3[C@@](CCC4[C@@]3(C)CCC[C@@]4(C)C(=O)O)(CC1=O)C2.
What is the InChIKey of (1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is KFVUFODCZDRVSS-XCDUIVLNSA-N. The full InChI is InChI=1S/C20H30O3/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/h13-14H,4-12H2,1-3H3,(H,22,23)/t13?,14?,17-,18+,19+,20-/m0/s1.
What are the key properties of (1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 318.46 g/mol, XLogP of 4.44, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5R,9S,13S)-5,9,13-trimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 42601320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).