[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate

C22H34O8 — CID 10598511

IUPAC[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@](C)([C@@H](O)CC/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@]31O)[C@@H](O)CC[C@]2(C)O
InChIInChI=1S/C22H34O8/c1-11-6-7-14(24)21(5)15(25)8-9-20(4,27)17(21)18(29-13(3)23)22(28)12(2)19(26)30-16(22)10-11/h10,12,14-18,24-25,27-28H,6-9H2,1-5H3/b11-10-/t12-,14-,15-,16-,17-,18+,20-,21-,22-/m0/s1
InChIKeyXKQLUUAHCWUFFQ-MFSPBOHPSA-N
MW426.51 g/mol
LogP0.84
Rot. Bonds1

About [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate

[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate (PubChem CID 10598511) has the molecular formula C22H34O8 and a molecular weight of 426.51 g/mol. Its IUPAC name is [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate.

Molecular Properties

Compound Name[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate
PubChem CID10598511
Molecular FormulaC22H34O8
Molecular Weight426.51 g/mol
Exact Mass426.23
IUPAC Name[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate
SMILESCC(=O)O[C@@H]1[C@@H]2[C@@](C)([C@@H](O)CC/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@]31O)[C@@H](O)CC[C@]2(C)O
InChIInChI=1S/C22H34O8/c1-11-6-7-14(24)21(5)15(25)8-9-20(4,27)17(21)18(29-13(3)23)22(28)12(2)19(26)30-16(22)10-11/h10,12,14-18,24-25,27-28H,6-9H2,1-5H3/b11-10-/t12-,14-,15-,16-,17-,18+,20-,21-,22-/m0/s1
InChIKeyXKQLUUAHCWUFFQ-MFSPBOHPSA-N
XLogP0.84
TPSA133.52 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 50.84
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate with MolForge

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Related Compounds

[(1S,2R,3S,4R,7S,12S,13S,17S)-2-acetyloxy-3,17-dihydroxy-4,9,13,17-tetramethyl-5,16-dioxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate
CID 162983004
[(1S,3S,4R,7S,8Z,12R,13S,14S)-2,14-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate
CID 177489070
[(1S,2R,3S,4R,7S,8Z,12R,13S,16R,17R)-2,12-diacetyloxy-3-hydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-16-yl] pentanoate
CID 162800639
[(2S,4R,7S,8E,10Z,12S,13S,14R,15S,16R,17R)-2,14,15-triacetyloxy-9-(chloromethyl)-3,16-dihydroxy-4,13-dimethyl-5-oxospiro[6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-diene-17,2'-oxirane]-12-yl] acetate
CID 171120726
[2,12-diacetyloxy-3-hydroxy-9-(methoxymethyl)-4,13-dimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] acetate
CID 163018942
[(1R,2S,3R,5R,6E,8S,11R,12S,13R,14S,15S,16R,18S)-2,13,16-triacetyloxy-6-(chloromethyl)-12,15-dihydroxy-1,11,15-trimethyl-10-oxo-4,9-dioxatetracyclo[12.4.0.03,5.08,12]octadec-6-en-18-yl] acetate
CID 5470286
[(1S,2S,3R,4R,7S,8Z,12S,13S,14R,15R)-14-butanoyloxy-2,3-dihydroxy-4,9,13,17-tetramethyl-5-oxo-15-propanoyloxy-6-oxatricyclo[11.4.0.03,7]heptadeca-8,16-dien-12-yl] butanoate
CID 6442973
[(1S,2S,3R,4R,7S,8Z,10E,12S,13S,14R,16S,17R,18R)-2-acetyloxy-3,12-dihydroxy-9-(hydroxymethyl)-4,13,18-trimethyl-5-oxo-6,15-dioxatetracyclo[11.5.0.03,7.014,16]octadeca-8,10-dien-17-yl] acetate
CID 163010389
[(1S,2R,3S,4R,7S,8E,10Z,12R,13R,14S,16R,17S)-2,12,14,16-tetraacetyloxy-3,17-dihydroxy-4,13,17-trimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-9-yl]methyl acetate
CID 10675410
[(1R,2R,3S,4R,5S,7S,8S,9S,12Z,14S,17S)-2,5,9-trihydroxy-4,8,12,17-tetramethyl-16-oxo-15,18-dioxatetracyclo[12.4.0.01,17.03,8]octadec-12-en-7-yl] acetate
CID 20704696
[(1S,2S,3S,4R,7S,8E,10Z,12S,13R,14S,17R)-2,14-diacetyloxy-9,17-bis(chloromethyl)-3,17-dihydroxy-4,13-dimethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,10-dien-12-yl] 2-acetyloxyacetate
CID 132503810
[(1S,2S,3S,4R,7S,8Z,10R,12S,13R,14S)-2,10,12-triacetyloxy-3-hydroxy-4,9,13-trimethyl-17-methylidene-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-14-yl] 3-methylbutanoate
CID 162650807

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate?
The IUPAC name of [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate (CID 10598511) is [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate.
What is the SMILES notation for [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate?
The canonical SMILES for [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate is CC(=O)O[C@@H]1[C@@H]2[C@@](C)([C@@H](O)CC/C(C)=C\[C@@H]3OC(=O)[C@H](C)[C@]31O)[C@@H](O)CC[C@]2(C)O.
What is the InChIKey of [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate?
The InChIKey is XKQLUUAHCWUFFQ-MFSPBOHPSA-N. The full InChI is InChI=1S/C22H34O8/c1-11-6-7-14(24)21(5)15(25)8-9-20(4,27)17(21)18(29-13(3)23)22(28)12(2)19(26)30-16(22)10-11/h10,12,14-18,24-25,27-28H,6-9H2,1-5H3/b11-10-/t12-,14-,15-,16-,17-,18+,20-,21-,22-/m0/s1.
What are the key properties of [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate?
[(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate has a molecular weight of 426.51 g/mol, XLogP of 0.84, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,4R,7S,8Z,12S,13S,14S,17S)-3,12,14,17-tetrahydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadec-8-en-2-yl] acetate is sourced from PubChem (CID 10598511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).