[(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate

C24H28O7 — CID 15971008

IUPAC[(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@H](OC(C)=O)/C=C3\C[C@@](C)(C=CC3=O)C(=O)C(=O)C(=C1C)C2(C)C
InChIInChI=1S/C24H28O7/c1-12-18(30-13(2)25)10-16-19(31-14(3)26)9-15-11-24(6,8-7-17(15)27)22(29)21(28)20(12)23(16,4)5/h7-9,16,18-19H,10-11H2,1-6H3/b15-9+/t16-,18-,19+,24+/m0/s1
InChIKeyWJPUATONXSJLAG-FFQBYEQHSA-N
MW428.48 g/mol
LogP2.83
Rot. Bonds2

About [(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate

[(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate (PubChem CID 15971008) has the molecular formula C24H28O7 and a molecular weight of 428.48 g/mol. Its IUPAC name is [(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate.

Molecular Properties

Compound Name[(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate
PubChem CID15971008
Molecular FormulaC24H28O7
Molecular Weight428.48 g/mol
Exact Mass428.18
IUPAC Name[(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate
SMILESCC(=O)O[C@H]1C[C@H]2[C@H](OC(C)=O)/C=C3\C[C@@](C)(C=CC3=O)C(=O)C(=O)C(=C1C)C2(C)C
InChIInChI=1S/C24H28O7/c1-12-18(30-13(2)25)10-16-19(31-14(3)26)9-15-11-24(6,8-7-17(15)27)22(29)21(28)20(12)23(16,4)5/h7-9,16,18-19H,10-11H2,1-6H3/b15-9+/t16-,18-,19+,24+/m0/s1
InChIKeyWJPUATONXSJLAG-FFQBYEQHSA-N
XLogP2.83
TPSA103.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.48
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze [(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] 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

[(3S,4R,6S,10R,11R,12S,14S)-3,12,14-triacetyloxy-10-hydroxy-7,11,16,16-tetramethyl-9-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7-dienyl] acetate
CID 162818997
[(1Z,3S,4R,6S,9R,11S)-3-acetyloxy-9-hydroxy-7,11,16,16-tetramethyl-10-oxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate
CID 102177172
[(1R,2S,5S,7S,8S,13S)-2,7,13-triacetyloxy-8,12,15,15-tetramethyl-9,10-dioxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (3R)-3-(dimethylamino)-3-phenylpropanoate
CID 163047329
[(1R,2S,3E,5S,7R,8Z,10R,13S)-2,5,7,9,10,13-hexaacetyloxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
CID 177475263
[(1R,2S,3E,5S,7S,10R,13S)-2,7,9,10-tetraacetyloxy-5,13-dihydroxy-8,12,15,15-tetramethyl-4-bicyclo[9.3.1]pentadeca-3,8,11-trienyl]methyl acetate
CID 154804583
(2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl) 3-phenylprop-2-enoate
CID 78385553
[(1R,2S,3E,5S,7S,8S,10R,13S)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
CID 5321744
[(1S,2R,5R,7S,8S,10R,13R)-2,7,13-triacetyloxy-10-hydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] 3-phenylprop-2-enoate
CID 163026887
[(1R,2S,3E,5S,7S,8S,10R,13S)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
CID 5281829
[(1R,2S,3E,5S,7S,8S,10R,13S)-2,13-diacetyloxy-7,10-dihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (2R,3R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
CID 162925602
(5-methyl-2-oxo-5-phenylcyclohex-3-en-1-yl) acetate
CID 13380302
[(1R,2R,5R,7S,10S,13R)-2,7,9,10,13-pentaacetyloxy-4-(acetyloxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] 3-phenylprop-2-enoate
CID 162851372

Frequently Asked Questions

What is the IUPAC name of [(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate?
The IUPAC name of [(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate (CID 15971008) is [(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate.
What is the SMILES notation for [(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate?
The canonical SMILES for [(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate is CC(=O)O[C@H]1C[C@H]2[C@H](OC(C)=O)/C=C3\C[C@@](C)(C=CC3=O)C(=O)C(=O)C(=C1C)C2(C)C.
What is the InChIKey of [(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate?
The InChIKey is WJPUATONXSJLAG-FFQBYEQHSA-N. The full InChI is InChI=1S/C24H28O7/c1-12-18(30-13(2)25)10-16-19(31-14(3)26)9-15-11-24(6,8-7-17(15)27)22(29)21(28)20(12)23(16,4)5/h7-9,16,18-19H,10-11H2,1-6H3/b15-9+/t16-,18-,19+,24+/m0/s1.
What are the key properties of [(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate?
[(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate has a molecular weight of 428.48 g/mol, XLogP of 2.83, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3R,4R,6S,11S)-3-acetyloxy-7,11,16,16-tetramethyl-9,10,14-trioxo-6-tricyclo[9.3.1.14,8]hexadeca-1,7,12-trienyl] acetate is sourced from PubChem (CID 15971008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).