[(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate

C23H34O7 — CID 139583166

IUPAC[(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@]1(O)C(=C(C(C)C)C(=O)[C@]1(C)OC(C)=O)C[C@H](O)[C@@H]2C
InChIInChI=1S/C23H34O7/c1-12(2)19-16-9-18(25)13(3)15-7-8-22(27,11-29-6)17(15)10-23(16,28)21(5,20(19)26)30-14(4)24/h10,12-13,15,18,25,27-28H,7-9,11H2,1-6H3/b17-10+/t13-,15+,18+,21+,22+,23+/m1/s1
InChIKeyBXZRFNRVGCBGTM-ZXHYCMTBSA-N
MW422.52 g/mol
LogP1.69
Rot. Bonds4

About [(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate

[(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate (PubChem CID 139583166) has the molecular formula C23H34O7 and a molecular weight of 422.52 g/mol. Its IUPAC name is [(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate.

Molecular Properties

Compound Name[(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate
PubChem CID139583166
Molecular FormulaC23H34O7
Molecular Weight422.52 g/mol
Exact Mass422.23
IUPAC Name[(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate
SMILESCOC[C@@]1(O)CC[C@@H]2/C1=C\[C@]1(O)C(=C(C(C)C)C(=O)[C@]1(C)OC(C)=O)C[C@H](O)[C@@H]2C
InChIInChI=1S/C23H34O7/c1-12(2)19-16-9-18(25)13(3)15-7-8-22(27,11-29-6)17(15)10-23(16,28)21(5,20(19)26)30-14(4)24/h10,12-13,15,18,25,27-28H,7-9,11H2,1-6H3/b17-10+/t13-,15+,18+,21+,22+,23+/m1/s1
InChIKeyBXZRFNRVGCBGTM-ZXHYCMTBSA-N
XLogP1.69
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.52
LogP ≤ 51.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate?
The IUPAC name of [(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate (CID 139583166) is [(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate.
What is the SMILES notation for [(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate?
The canonical SMILES for [(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate is COC[C@@]1(O)CC[C@@H]2/C1=C\[C@]1(O)C(=C(C(C)C)C(=O)[C@]1(C)OC(C)=O)C[C@H](O)[C@@H]2C.
What is the InChIKey of [(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate?
The InChIKey is BXZRFNRVGCBGTM-ZXHYCMTBSA-N. The full InChI is InChI=1S/C23H34O7/c1-12(2)19-16-9-18(25)13(3)15-7-8-22(27,11-29-6)17(15)10-23(16,28)21(5,20(19)26)30-14(4)24/h10,12-13,15,18,25,27-28H,7-9,11H2,1-6H3/b17-10+/t13-,15+,18+,21+,22+,23+/m1/s1.
What are the key properties of [(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate?
[(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate has a molecular weight of 422.52 g/mol, XLogP of 1.69, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E,3S,4R,9S,10R,11S,14R)-3,9,14-trihydroxy-14-(methoxymethyl)-4,10-dimethyl-5-oxo-6-propan-2-yl-4-tricyclo[9.3.0.03,7]tetradeca-1,6-dienyl] acetate is sourced from PubChem (CID 139583166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).