[(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate

C22H34O6 — CID 171037999

IUPAC[(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@](C)(O)/C(O)=C/C(=O)[C@](C)(O)CCC/C(C)=C/C=C\1C(C)C
InChIInChI=1S/C22H34O6/c1-14(2)17-10-9-15(3)8-7-11-21(5,26)19(24)12-20(25)22(6,27)13-18(17)28-16(4)23/h9-10,12,14,18,25-27H,7-8,11,13H2,1-6H3/b15-9+,17-10-,20-12-/t18-,21+,22-/m0/s1
InChIKeyKLWIGAVSYAUQSZ-PVAKBCQGSA-N
MW394.51 g/mol
LogP3.53
Rot. Bonds2

About [(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate

[(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate (PubChem CID 171037999) has the molecular formula C22H34O6 and a molecular weight of 394.51 g/mol. Its IUPAC name is [(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate.

Molecular Properties

Compound Name[(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate
PubChem CID171037999
Molecular FormulaC22H34O6
Molecular Weight394.51 g/mol
Exact Mass394.24
IUPAC Name[(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate
SMILESCC(=O)O[C@H]1C[C@](C)(O)/C(O)=C/C(=O)[C@](C)(O)CCC/C(C)=C/C=C\1C(C)C
InChIInChI=1S/C22H34O6/c1-14(2)17-10-9-15(3)8-7-11-21(5,26)19(24)12-20(25)22(6,27)13-18(17)28-16(4)23/h9-10,12,14,18,25-27H,7-8,11,13H2,1-6H3/b15-9+,17-10-,20-12-/t18-,21+,22-/m0/s1
InChIKeyKLWIGAVSYAUQSZ-PVAKBCQGSA-N
XLogP3.53
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.51
LogP ≤ 53.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze [(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate?
The IUPAC name of [(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate (CID 171037999) is [(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate.
What is the SMILES notation for [(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate?
The canonical SMILES for [(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate is CC(=O)O[C@H]1C[C@](C)(O)/C(O)=C/C(=O)[C@](C)(O)CCC/C(C)=C/C=C\1C(C)C.
What is the InChIKey of [(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate?
The InChIKey is KLWIGAVSYAUQSZ-PVAKBCQGSA-N. The full InChI is InChI=1S/C22H34O6/c1-14(2)17-10-9-15(3)8-7-11-21(5,26)19(24)12-20(25)22(6,27)13-18(17)28-16(4)23/h9-10,12,14,18,25-27H,7-8,11,13H2,1-6H3/b15-9+,17-10-,20-12-/t18-,21+,22-/m0/s1.
What are the key properties of [(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate?
[(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate has a molecular weight of 394.51 g/mol, XLogP of 3.53, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2Z,4E,9R,11Z,13S)-9,12,13-trihydroxy-5,9,13-trimethyl-10-oxo-2-propan-2-ylcyclotetradeca-2,4,11-trien-1-yl] acetate is sourced from PubChem (CID 171037999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).