[(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate

C24H34O8 — CID 44584194

IUPAC[(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](O)[C@@]3(O)[C@H](/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C
InChIInChI=1S/C24H34O8/c1-12-7-9-17(30-15(4)25)23(6)18(31-16(5)26)10-8-13(2)20(23)21(27)24(29)14(3)22(28)32-19(24)11-12/h8,11,14,17-21,27,29H,7,9-10H2,1-6H3/b12-11-/t14-,17+,18-,19-,20+,21+,23-,24-/m0/s1
InChIKeyAZSZOYDZIJLBMC-UOQWHXLTSA-N
MW450.53 g/mol
LogP2.22
Rot. Bonds2

About [(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate

[(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate (PubChem CID 44584194) has the molecular formula C24H34O8 and a molecular weight of 450.53 g/mol. Its IUPAC name is [(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate
PubChem CID44584194
Molecular FormulaC24H34O8
Molecular Weight450.53 g/mol
Exact Mass450.23
IUPAC Name[(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate
SMILESCC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](O)[C@@]3(O)[C@H](/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C
InChIInChI=1S/C24H34O8/c1-12-7-9-17(30-15(4)25)23(6)18(31-16(5)26)10-8-13(2)20(23)21(27)24(29)14(3)22(28)32-19(24)11-12/h8,11,14,17-21,27,29H,7,9-10H2,1-6H3/b12-11-/t14-,17+,18-,19-,20+,21+,23-,24-/m0/s1
InChIKeyAZSZOYDZIJLBMC-UOQWHXLTSA-N
XLogP2.22
TPSA119.36 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.53
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate?
The IUPAC name of [(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate (CID 44584194) is [(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate.
What is the SMILES notation for [(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate?
The canonical SMILES for [(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate is CC(=O)O[C@H]1CC=C(C)[C@@H]2[C@@H](O)[C@@]3(O)[C@H](/C=C(/C)CC[C@@H](OC(C)=O)[C@@]12C)OC(=O)[C@@H]3C.
What is the InChIKey of [(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate?
The InChIKey is AZSZOYDZIJLBMC-UOQWHXLTSA-N. The full InChI is InChI=1S/C24H34O8/c1-12-7-9-17(30-15(4)25)23(6)18(31-16(5)26)10-8-13(2)20(23)21(27)24(29)14(3)22(28)32-19(24)11-12/h8,11,14,17-21,27,29H,7,9-10H2,1-6H3/b12-11-/t14-,17+,18-,19-,20+,21+,23-,24-/m0/s1.
What are the key properties of [(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate?
[(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate has a molecular weight of 450.53 g/mol, XLogP of 2.22, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3R,4R,7S,8Z,12R,13S,14S)-14-acetyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] acetate is sourced from PubChem (CID 44584194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).