[(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate

C24H36O5 — CID 102064052

IUPAC[(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate
SMILESCC(=O)OC[C@]1(O)C[C@]23C=C[C@H]1[C@@H](OC(C)=O)[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3
InChIInChI=1S/C24H36O5/c1-15(25)28-14-24(27)13-23-11-7-17(24)19(29-16(2)26)20(23)22(5)10-6-9-21(3,4)18(22)8-12-23/h7,11,17-20,27H,6,8-10,12-14H2,1-5H3/t17-,18+,19+,20-,22+,23+,24+/m0/s1
InChIKeyNFPZTYDAHYWSIF-GVNCIOMKSA-N
MW404.55 g/mol
LogP4.03
Rot. Bonds3

About [(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate

[(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate (PubChem CID 102064052) has the molecular formula C24H36O5 and a molecular weight of 404.55 g/mol. Its IUPAC name is [(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate.

Molecular Properties

Compound Name[(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate
PubChem CID102064052
Molecular FormulaC24H36O5
Molecular Weight404.55 g/mol
Exact Mass404.26
IUPAC Name[(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate
SMILESCC(=O)OC[C@]1(O)C[C@]23C=C[C@H]1[C@@H](OC(C)=O)[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3
InChIInChI=1S/C24H36O5/c1-15(25)28-14-24(27)13-23-11-7-17(24)19(29-16(2)26)20(23)22(5)10-6-9-21(3,4)18(22)8-12-23/h7,11,17-20,27H,6,8-10,12-14H2,1-5H3/t17-,18+,19+,20-,22+,23+,24+/m0/s1
InChIKeyNFPZTYDAHYWSIF-GVNCIOMKSA-N
XLogP4.03
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate 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

[(9R,11S,16S)-16-hydroxy-16-(hydroxymethyl)-5,5,9-trimethyl-11-tetracyclo[10.2.2.01,10.04,9]hexadec-13-enyl] acetate
CID 10522685
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
(2-ethenyl-4,10a-dihydroxy-2,4b,8,8-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-3-yl) acetate
CID 537623
[(2R,3S)-2-[(2S,3aR,5aS,9aS,9bR)-3a,6,6,9a-tetramethyl-2,4,5,5a,7,8,9,9b-octahydro-1H-benzo[e][1]benzofuran-2-yl]-3-(hydroxymethyl)oxiran-2-yl]methyl acetate
CID 122182472
[1-[2-(2-acetyloxy-5-oxo-2H-furan-3-yl)-2-hydroxyethyl]-2-hydroxy-4b,8,8,10a-tetramethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-yl]methyl acetate
CID 85261348
(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
[(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
[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
CID 23642987
methyl 13-(acetyloxymethyl)-13-hydroxy-5,9-dimethyltetracyclo[10.2.2.01,10.04,9]hexadecane-5-carboxylate
CID 71067625
(3b,6,6,9a-tetramethyl-1-oxo-3,4,5,5a,7,8,9,9b,10,11-decahydronaphtho[2,1-e][2]benzofuran-10-yl) acetate
CID 74432106
[(1R,4S,9R,10S,11R,13S,15R)-11-hydroxy-5,5,9-trimethyl-14-methylidene-15-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 162968854

Frequently Asked Questions

What is the IUPAC name of [(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate?
The IUPAC name of [(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate (CID 102064052) is [(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate.
What is the SMILES notation for [(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate?
The canonical SMILES for [(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate is CC(=O)OC[C@]1(O)C[C@]23C=C[C@H]1[C@@H](OC(C)=O)[C@H]2[C@]1(C)CCCC(C)(C)[C@H]1CC3.
What is the InChIKey of [(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate?
The InChIKey is NFPZTYDAHYWSIF-GVNCIOMKSA-N. The full InChI is InChI=1S/C24H36O5/c1-15(25)28-14-24(27)13-23-11-7-17(24)19(29-16(2)26)20(23)22(5)10-6-9-21(3,4)18(22)8-12-23/h7,11,17-20,27H,6,8-10,12-14H2,1-5H3/t17-,18+,19+,20-,22+,23+,24+/m0/s1.
What are the key properties of [(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate?
[(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate has a molecular weight of 404.55 g/mol, XLogP of 4.03, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,4R,9R,10S,11S,12S,13S)-11-acetyloxy-13-hydroxy-5,5,9-trimethyl-13-tetracyclo[10.2.2.01,10.04,9]hexadec-15-enyl]methyl acetate is sourced from PubChem (CID 102064052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).