(1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

C22H32O4 — CID 71717075

IUPAC(1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2[C@H](OC(C)=O)C[C@H]1C3
InChIInChI=1S/C22H32O4/c1-13-11-22-9-6-17-20(3,7-5-8-21(17,4)19(24)25)18(22)16(26-14(2)23)10-15(13)12-22/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16+,17-,18-,20+,21-,22+/m0/s1
InChIKeyHTEVPTMQVRGNSS-SIRMXKIZSA-N
MW360.49 g/mol
LogP4.58
Rot. Bonds2

About (1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid

(1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (PubChem CID 71717075) has the molecular formula C22H32O4 and a molecular weight of 360.49 g/mol. Its IUPAC name is (1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.

Molecular Properties

Compound Name(1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
PubChem CID71717075
Molecular FormulaC22H32O4
Molecular Weight360.49 g/mol
Exact Mass360.23
IUPAC Name(1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
SMILESC=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2[C@H](OC(C)=O)C[C@H]1C3
InChIInChI=1S/C22H32O4/c1-13-11-22-9-6-17-20(3,7-5-8-21(17,4)19(24)25)18(22)16(26-14(2)23)10-15(13)12-22/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16+,17-,18-,20+,21-,22+/m0/s1
InChIKeyHTEVPTMQVRGNSS-SIRMXKIZSA-N
XLogP4.58
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.49
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid with MolForge

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Related Compounds

(4S,5R,9S,13R)-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 25199817
(1S,5R,9R,11S,13S)-11-acetyloxy-5-(acetyloxymethyl)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-14-carboxylic acid
CID 102192556
(1R,4S,5R,9R,10S,11S,13R,15R)-15-hydroxy-5,9-dimethyl-14-methylidene-11-(morpholine-4-carbonyloxy)tetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 73345973
(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
(1R,4S,5R,9R,10S,11S,13S,15R)-11-(4-bromobenzoyl)oxy-15-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 71740710
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
(4S,5R,9S,10R,13R)-13-hydroxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 146489671
(1S,4S,5R,9S,10R,13S)-5,9,13-trimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118357138
5,9-dimethyl-14-methylidene-15-prop-1-en-2-yloxytetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 118547739
(1R,4S,5R,9R,10S)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 138113852
(9R)-11-hydroxy-5,9-dimethyl-14-methylidene-15-oxotetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid
CID 51019424

Frequently Asked Questions

What is the IUPAC name of (1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The IUPAC name of (1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid (CID 71717075) is (1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid.
What is the SMILES notation for (1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The canonical SMILES for (1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is C=C1C[C@@]23CC[C@H]4[C@@](C)(CCC[C@]4(C)C(=O)O)[C@@H]2[C@H](OC(C)=O)C[C@H]1C3.
What is the InChIKey of (1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
The InChIKey is HTEVPTMQVRGNSS-SIRMXKIZSA-N. The full InChI is InChI=1S/C22H32O4/c1-13-11-22-9-6-17-20(3,7-5-8-21(17,4)19(24)25)18(22)16(26-14(2)23)10-15(13)12-22/h15-18H,1,5-12H2,2-4H3,(H,24,25)/t15-,16+,17-,18-,20+,21-,22+/m0/s1.
What are the key properties of (1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid?
(1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid has a molecular weight of 360.49 g/mol, XLogP of 4.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5S,9R,10R,11R,13R)-11-acetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylic acid is sourced from PubChem (CID 71717075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).