[(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

C24H32O6 — CID 102177172

IUPAC[(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
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/CC=C[C@](C)(C3)C(=O)[C@H](O)C(=C1C)C2(C)C
InChIInChI=1S/C24H32O6/c1-13-18(29-14(2)25)11-17-19(30-15(3)26)10-16-8-7-9-24(6,12-16)22(28)21(27)20(13)23(17,4)5/h7,9-10,17-19,21,27H,8,11-12H2,1-6H3/b16-10-/t17-,18-,19-,21+,24+/m0/s1
InChIKeyZIMQLDATBQTXTK-FRISOASCSA-N
MW416.51 g/mol
LogP3.44
Rot. Bonds2

About [(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

[(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 (PubChem CID 102177172) has the molecular formula C24H32O6 and a molecular weight of 416.51 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID102177172
Molecular FormulaC24H32O6
Molecular Weight416.51 g/mol
Exact Mass416.22
IUPAC Name[(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
SMILESCC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/CC=C[C@](C)(C3)C(=O)[C@H](O)C(=C1C)C2(C)C
InChIInChI=1S/C24H32O6/c1-13-18(29-14(2)25)11-17-19(30-15(3)26)10-16-8-7-9-24(6,12-16)22(28)21(27)20(13)23(17,4)5/h7,9-10,17-19,21,27H,8,11-12H2,1-6H3/b16-10-/t17-,18-,19-,21+,24+/m0/s1
InChIKeyZIMQLDATBQTXTK-FRISOASCSA-N
XLogP3.44
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.51
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

(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
[(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
[(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
[(1R,2S,3E,5S,7S,8S,10R,13S)-13-acetyloxy-2,7,10-trihydroxy-8,12,15,15-tetramethyl-9-oxo-5-tricyclo[9.3.1.14,8]hexadeca-3,11-dienyl] (E)-3-phenylprop-2-enoate
CID 101450319
[(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
[(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
[(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
[(2R,4E,7S,8E,10S,11R,13S)-2-acetyloxy-7,10-dihydroxy-8-(hydroxymethyl)-4,14,15,15-tetramethyl-3-oxo-13-bicyclo[9.3.1]pentadeca-1(14),4,8-trienyl] acetate
CID 100959014

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)O[C@H]1C[C@H]2[C@@H](OC(C)=O)/C=C3/CC=C[C@](C)(C3)C(=O)[C@H](O)C(=C1C)C2(C)C.
What is the InChIKey of [(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?
The InChIKey is ZIMQLDATBQTXTK-FRISOASCSA-N. The full InChI is InChI=1S/C24H32O6/c1-13-18(29-14(2)25)11-17-19(30-15(3)26)10-16-8-7-9-24(6,12-16)22(28)21(27)20(13)23(17,4)5/h7,9-10,17-19,21,27H,8,11-12H2,1-6H3/b16-10-/t17-,18-,19-,21+,24+/m0/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 416.51 g/mol, XLogP of 3.44, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 102177172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).