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

C22H32O7 — CID 171117857

IUPAC[(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-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@@H](C)[C@H](O)C=C[C@@]21C
InChIInChI=1S/C22H32O7/c1-11-6-7-16(28-14(4)23)21(5)9-8-15(24)12(2)18(21)19(25)22(27)13(3)20(26)29-17(22)10-11/h8-10,12-13,15-19,24-25,27H,6-7H2,1-5H3/b11-10-/t12-,13-,15+,16-,17-,18+,19-,21+,22-/m0/s1
InChIKeyXJQWGBWSOQMBLH-NEQMJZCSSA-N
MW408.49 g/mol
LogP1.50
Rot. Bonds1

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

[(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate (PubChem CID 171117857) has the molecular formula C22H32O7 and a molecular weight of 408.49 g/mol. Its IUPAC name is [(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate.

Molecular Properties

Compound Name[(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate
PubChem CID171117857
Molecular FormulaC22H32O7
Molecular Weight408.49 g/mol
Exact Mass408.21
IUPAC Name[(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-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@@H](C)[C@H](O)C=C[C@@]21C
InChIInChI=1S/C22H32O7/c1-11-6-7-16(28-14(4)23)21(5)9-8-15(24)12(2)18(21)19(25)22(27)13(3)20(26)29-17(22)10-11/h8-10,12-13,15-19,24-25,27H,6-7H2,1-5H3/b11-10-/t12-,13-,15+,16-,17-,18+,19-,21+,22-/m0/s1
InChIKeyXJQWGBWSOQMBLH-NEQMJZCSSA-N
XLogP1.50
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 51.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate?
The IUPAC name of [(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate (CID 171117857) is [(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate.
What is the SMILES notation for [(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate?
The canonical SMILES for [(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-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@@H](C)[C@H](O)C=C[C@@]21C.
What is the InChIKey of [(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate?
The InChIKey is XJQWGBWSOQMBLH-NEQMJZCSSA-N. The full InChI is InChI=1S/C22H32O7/c1-11-6-7-16(28-14(4)23)21(5)9-8-15(24)12(2)18(21)19(25)22(27)13(3)20(26)29-17(22)10-11/h8-10,12-13,15-19,24-25,27H,6-7H2,1-5H3/b11-10-/t12-,13-,15+,16-,17-,18+,19-,21+,22-/m0/s1.
What are the key properties of [(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate?
[(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate has a molecular weight of 408.49 g/mol, XLogP of 1.50, 1 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,3R,4R,7S,8Z,12S,13S,16R,17R)-2,3,16-trihydroxy-4,9,13,17-tetramethyl-5-oxo-6-oxatricyclo[11.4.0.03,7]heptadeca-8,14-dien-12-yl] acetate is sourced from PubChem (CID 171117857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).