[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate

C24H34O9 — CID 163054160

IUPAC[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate
SMILESCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](O)[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C24H34O9/c1-11-7-8-15(30-13(3)25)22(5)16(31-14(4)26)10-17-23(6,33-17)19(22)20(27)24(29)12(2)21(28)32-18(24)9-11/h9,12,15-20,27,29H,7-8,10H2,1-6H3/b11-9-/t12-,15-,16-,17-,18-,19+,20+,22-,23-,24+/m0/s1
InChIKeyQGRHFZHVNPHIGN-KMDYMMOESA-N
MW466.53 g/mol
LogP1.43
Rot. Bonds2

About [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate

[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate (PubChem CID 163054160) has the molecular formula C24H34O9 and a molecular weight of 466.53 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate
PubChem CID163054160
Molecular FormulaC24H34O9
Molecular Weight466.53 g/mol
Exact Mass466.22
IUPAC Name[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate
SMILESCC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](O)[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]12C
InChIInChI=1S/C24H34O9/c1-11-7-8-15(30-13(3)25)22(5)16(31-14(4)26)10-17-23(6,33-17)19(22)20(27)24(29)12(2)21(28)32-18(24)9-11/h9,12,15-20,27,29H,7-8,10H2,1-6H3/b11-9-/t12-,15-,16-,17-,18-,19+,20+,22-,23-,24+/m0/s1
InChIKeyQGRHFZHVNPHIGN-KMDYMMOESA-N
XLogP1.43
TPSA131.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.53
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate?
The IUPAC name of [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate (CID 163054160) is [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate?
The canonical SMILES for [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate is CC(=O)O[C@H]1CC/C(C)=C\[C@@H]2OC(=O)[C@H](C)[C@]2(O)[C@H](O)[C@H]2[C@@]3(C)O[C@H]3C[C@H](OC(C)=O)[C@]12C.
What is the InChIKey of [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate?
The InChIKey is QGRHFZHVNPHIGN-KMDYMMOESA-N. The full InChI is InChI=1S/C24H34O9/c1-11-7-8-15(30-13(3)25)22(5)16(31-14(4)26)10-17-23(6,33-17)19(22)20(27)24(29)12(2)21(28)32-18(24)9-11/h9,12,15-20,27,29H,7-8,10H2,1-6H3/b11-9-/t12-,15-,16-,17-,18-,19+,20+,22-,23-,24+/m0/s1.
What are the key properties of [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate?
[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate has a molecular weight of 466.53 g/mol, XLogP of 1.43, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,16S,18R)-14-acetyloxy-2,3-dihydroxy-4,9,13,18-tetramethyl-5-oxo-6,17-dioxatetracyclo[11.5.0.03,7.016,18]octadec-8-en-12-yl] acetate is sourced from PubChem (CID 163054160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).