(1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C19H28O4 — CID 46919313

IUPAC(1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1CC[C@]13CC(=O)[C@H](CC[C@H]12)C3
InChIInChI=1S/C19H28O4/c1-17-8-12(20)9-18(2,16(22)23)14(17)5-6-19-7-11(13(21)10-19)3-4-15(17)19/h11-12,14-15,20H,3-10H2,1-2H3,(H,22,23)/t11-,12+,14+,15+,17-,18-,19+/m1/s1
InChIKeyHMXJRQVUWGOPOX-WYFVZXNTSA-N
MW320.43 g/mol
LogP3.02
Rot. Bonds1

About (1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 46919313) has the molecular formula C19H28O4 and a molecular weight of 320.43 g/mol. Its IUPAC name is (1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID46919313
Molecular FormulaC19H28O4
Molecular Weight320.43 g/mol
Exact Mass320.20
IUPAC Name(1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC[C@@]12C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1CC[C@]13CC(=O)[C@H](CC[C@H]12)C3
InChIInChI=1S/C19H28O4/c1-17-8-12(20)9-18(2,16(22)23)14(17)5-6-19-7-11(13(21)10-19)3-4-15(17)19/h11-12,14-15,20H,3-10H2,1-2H3,(H,22,23)/t11-,12+,14+,15+,17-,18-,19+/m1/s1
InChIKeyHMXJRQVUWGOPOX-WYFVZXNTSA-N
XLogP3.02
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-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

(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
10-hydroxy-5a,5b,8,11a,13b-pentamethyl-3-prop-1-en-2-yl-1,2,3,3a,4,5,6,7,7a,9,10,11,11b,12,13,13a-hexadecahydrocyclopenta[a]chrysene-8-carboxylic acid
CID 74343420
5,9-dimethyl-2,14-dioxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162970725
(1R,4R,9R,10S,13S)-5,5-bis(hydroxymethyl)-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
CID 163034477
(1R,4R,7S,9S,10S,13R,15S)-7,15-dihydroxy-9-methyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5,5-dicarboxylic acid
CID 26390434
(1R,4S,9S,10S,13R)-5,5,9-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecan-7-one
CID 90946998
4-[[(1S,4S,5R,6R,9S,10R,13R)-6-hydroxy-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methoxy]-4-oxobutanoic acid
CID 101289623
(1R,4S,5S,9S,10S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 101097500
(1R,5R,9S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 91895338
(1R,4S,5R,9S,10S,13S,15S)-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 3036892
6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162963413
(1S,4S,5S,6S,9S,10R,13R)-6-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 162963415

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 46919313) is (1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C[C@@]12C[C@H](O)C[C@@](C)(C(=O)O)[C@H]1CC[C@]13CC(=O)[C@H](CC[C@H]12)C3.
What is the InChIKey of (1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is HMXJRQVUWGOPOX-WYFVZXNTSA-N. The full InChI is InChI=1S/C19H28O4/c1-17-8-12(20)9-18(2,16(22)23)14(17)5-6-19-7-11(13(21)10-19)3-4-15(17)19/h11-12,14-15,20H,3-10H2,1-2H3,(H,22,23)/t11-,12+,14+,15+,17-,18-,19+/m1/s1.
What are the key properties of (1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 320.43 g/mol, XLogP of 3.02, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,7S,9S,10R,13R)-7-hydroxy-5,9-dimethyl-14-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 46919313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).