[(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

C24H36O4 — CID 54671813

IUPAC[(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
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1C[C@H](OC(C)=O)[C@@]13C[C@@H]4[C@@H](C[C@@H]21)[C@]4(C)C3
InChIInChI=1S/C24H36O4/c1-14(25)27-13-21(3)7-6-8-22(4)18(21)10-20(28-15(2)26)24-11-17-16(9-19(22)24)23(17,5)12-24/h16-20H,6-13H2,1-5H3/t16-,17-,18-,19+,20+,21-,22-,23+,24-/m1/s1
InChIKeyWCIQIRIYCAYORN-MIPBUYQOSA-N
MW388.55 g/mol
LogP4.75
Rot. Bonds3

About [(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

[(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 (PubChem CID 54671813) has the molecular formula C24H36O4 and a molecular weight of 388.55 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID54671813
Molecular FormulaC24H36O4
Molecular Weight388.55 g/mol
Exact Mass388.26
IUPAC Name[(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
SMILESCC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1C[C@H](OC(C)=O)[C@@]13C[C@@H]4[C@@H](C[C@@H]21)[C@]4(C)C3
InChIInChI=1S/C24H36O4/c1-14(25)27-13-21(3)7-6-8-22(4)18(21)10-20(28-15(2)26)24-11-17-16(9-19(22)24)23(17,5)12-24/h16-20H,6-13H2,1-5H3/t16-,17-,18-,19+,20+,21-,22-,23+,24-/m1/s1
InChIKeyWCIQIRIYCAYORN-MIPBUYQOSA-N
XLogP4.75
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.55
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(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 with MolForge

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Related Compounds

(2-acetyloxy-12,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl)methyl acetate
CID 162861991
(1R,2S,4S,5S,9S,10S,12R,13S,14S)-2-acetyloxy-5,9,12,13-tetramethylpentacyclo[11.2.1.01,10.04,9.012,14]hexadecane-5-carboxylic acid
CID 162978269
[(1R,2S,4R,5S)-2-acetyloxy-4-hydroxy-1-bicyclo[3.1.0]hexanyl]methyl acetate
CID 11031609
[(1S,4R,9R,10S,13R,14R)-5,9,14-trimethyl-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 118325757
[(1S,4S,5R,9S,10R,13R,14S)-5,14-dihydroxy-5,9-dimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 71605363
[(1R,5bR,8R,11aR,13S,13aS,13bS)-13-acetyloxy-1-hydroxy-5b,8,11a,13a-tetramethyl-1,3,5,5a,6,7,7a,9,10,11,11b,12,13,13b-tetradecahydrophenanthro[2,1-e][2]benzofuran-8-yl]methyl acetate
CID 162986579
[(1R,4aS,4bR,7S,8aR,9S,10aR)-7-ethenyl-8a,9-dihydroxy-1,4a,7-trimethyl-2,3,4,4b,5,6,8,9,10,10a-decahydrophenanthren-1-yl]methyl acetate
CID 163036151
[(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
(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,2R,4S,5S,9R,10R,13S,16R)-2,16-dihydroxy-5,9-dimethyl-14-methylidene-15-oxo-5-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl acetate
CID 162867957
[(1S,2R,4R,5S,9S,13R,14S,17S,18S,20S)-2-acetyloxy-5,9,13-trimethyl-22-oxo-19,21,24-trioxahexacyclo[16.5.1.01,20.04,17.05,14.08,13]tetracosan-9-yl]methyl acetate
CID 10577828
methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 71067625

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC[C@@]1(C)CCC[C@]2(C)[C@@H]1C[C@H](OC(C)=O)[C@@]13C[C@@H]4[C@@H](C[C@@H]21)[C@]4(C)C3.
What is the InChIKey of [(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?
The InChIKey is WCIQIRIYCAYORN-MIPBUYQOSA-N. The full InChI is InChI=1S/C24H36O4/c1-14(25)27-13-21(3)7-6-8-22(4)18(21)10-20(28-15(2)26)24-11-17-16(9-19(22)24)23(17,5)12-24/h16-20H,6-13H2,1-5H3/t16-,17-,18-,19+,20+,21-,22-,23+,24-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 388.55 g/mol, XLogP of 4.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 54671813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).