(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

C24H34O6 — CID 102192556

IUPAC(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
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)C1CC[C@]13C=C(C(=O)O)[C@H](CC(OC(C)=O)C12)C3
InChIInChI=1S/C24H34O6/c1-14(25)29-13-22(3)7-5-8-23(4)19(22)6-9-24-11-16(17(12-24)21(27)28)10-18(20(23)24)30-15(2)26/h12,16,18-20H,5-11,13H2,1-4H3,(H,27,28)/t16-,18?,19?,20?,22+,23-,24+/m1/s1
InChIKeyONGLJJBMKPIZJW-YOAAQERASA-N
MW418.53 g/mol
LogP4.12
Rot. Bonds4

About (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

(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 (PubChem CID 102192556) has the molecular formula C24H34O6 and a molecular weight of 418.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID102192556
Molecular FormulaC24H34O6
Molecular Weight418.53 g/mol
Exact Mass418.24
IUPAC Name(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
SMILESCC(=O)OC[C@]1(C)CCC[C@]2(C)C1CC[C@]13C=C(C(=O)O)[C@H](CC(OC(C)=O)C12)C3
InChIInChI=1S/C24H34O6/c1-14(25)29-13-22(3)7-5-8-23(4)19(22)6-9-24-11-16(17(12-24)21(27)28)10-18(20(23)24)30-15(2)26/h12,16,18-20H,5-11,13H2,1-4H3,(H,27,28)/t16-,18?,19?,20?,22+,23-,24+/m1/s1
InChIKeyONGLJJBMKPIZJW-YOAAQERASA-N
XLogP4.12
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.53
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Related Compounds

(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
[(1R,4aR,4bS,8aR,10R)-10-acetyloxy-7-ethenyl-1,4a,8-trimethyl-2,3,4,4b,5,6,8a,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
CID 10971135
(1S,4S,5R,9S,10S,13S)-5,9-dimethyltetracyclo[11.2.1.01,10.04,9]hexadec-14-ene-5,14-dicarboxylic acid
CID 165358585
[(5S,9R)-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71578155
[(1R,5R,9R,13R)-11-acetyloxy-2,13-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 146156779
(7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl)methyl acetate
CID 14264136
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
[(1R,2S,4S,5S,9R,10S,12R,13S,14R)-2-acetyloxy-5,9,13-trimethyl-5-pentacyclo[11.2.1.01,10.04,9.012,14]hexadecanyl]methyl acetate
CID 54671813
[(1R,4aS,4bR,7S,9R,10aS)-9-acetyloxy-7-methoxy-1,4a-dimethyl-7-propan-2-yl-3,4,4b,5,6,9,10,10a-octahydro-2H-phenanthren-1-yl]methyl acetate
CID 162976243
[(1R,4S,5R,9R,10S,11R,13R)-13-hydroxy-5-(hydroxymethyl)-5,9-dimethyl-14-methylidene-15-oxo-11-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 163037849
[(1R,4S,5R,9S,10R,13S)-13-(methoxymethoxy)-5,9-dimethyl-14-methylidene-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 56945476
[(1R,4aR,4bR,8R,8aR,10aS)-7-(2-hydroxyethylidene)-1,4a,8-trimethyl-3,4,4b,5,6,8,8a,9,10,10a-decahydro-2H-phenanthren-1-yl]methyl acetate
CID 162817721

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(=O)OC[C@]1(C)CCC[C@]2(C)C1CC[C@]13C=C(C(=O)O)[C@H](CC(OC(C)=O)C12)C3.
What is the InChIKey of (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?
The InChIKey is ONGLJJBMKPIZJW-YOAAQERASA-N. The full InChI is InChI=1S/C24H34O6/c1-14(25)29-13-22(3)7-5-8-23(4)19(22)6-9-24-11-16(17(12-24)21(27)28)10-18(20(23)24)30-15(2)26/h12,16,18-20H,5-11,13H2,1-4H3,(H,27,28)/t16-,18?,19?,20?,22+,23-,24+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 418.53 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 102192556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).