[(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

C23H36O7 — CID 45269923

IUPAC[(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESCOC[C@H]1[C@@H]2C(=O)C[C@H]3[C@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]4C[C@@H](O)[C@@]3([C@@H]1O)[C@@H]2O
InChIInChI=1S/C23H36O7/c1-11(24)30-17-6-7-22(4)14(21(17,2)3)9-16(26)23-15(22)8-13(25)18(20(23)28)12(10-29-5)19(23)27/h12,14-20,26-28H,6-10H2,1-5H3/t12-,14+,15-,16+,17-,18+,19+,20+,22+,23-/m0/s1
InChIKeyVGLJFHNDCOXSLD-XXKYNMLDSA-N
MW424.53 g/mol
LogP1.31
Rot. Bonds3

About [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate

[(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (PubChem CID 45269923) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.

Molecular Properties

Compound Name[(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
PubChem CID45269923
Molecular FormulaC23H36O7
Molecular Weight424.53 g/mol
Exact Mass424.25
IUPAC Name[(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
SMILESCOC[C@H]1[C@@H]2C(=O)C[C@H]3[C@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]4C[C@@H](O)[C@@]3([C@@H]1O)[C@@H]2O
InChIInChI=1S/C23H36O7/c1-11(24)30-17-6-7-22(4)14(21(17,2)3)9-16(26)23-15(22)8-13(25)18(20(23)28)12(10-29-5)19(23)27/h12,14-20,26-28H,6-10H2,1-5H3/t12-,14+,15-,16+,17-,18+,19+,20+,22+,23-/m0/s1
InChIKeyVGLJFHNDCOXSLD-XXKYNMLDSA-N
XLogP1.31
TPSA113.29 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.53
LogP ≤ 51.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The IUPAC name of [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate (CID 45269923) is [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate.
What is the SMILES notation for [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The canonical SMILES for [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is COC[C@H]1[C@@H]2C(=O)C[C@H]3[C@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@H]4C[C@@H](O)[C@@]3([C@@H]1O)[C@@H]2O.
What is the InChIKey of [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
The InChIKey is VGLJFHNDCOXSLD-XXKYNMLDSA-N. The full InChI is InChI=1S/C23H36O7/c1-11(24)30-17-6-7-22(4)14(21(17,2)3)9-16(26)23-15(22)8-13(25)18(20(23)28)12(10-29-5)19(23)27/h12,14-20,26-28H,6-10H2,1-5H3/t12-,14+,15-,16+,17-,18+,19+,20+,22+,23-/m0/s1.
What are the key properties of [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate?
[(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate has a molecular weight of 424.53 g/mol, XLogP of 1.31, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,4S,6S,9R,10S,13S,14R,15R,16R)-2,15,16-trihydroxy-14-(methoxymethyl)-5,5,9-trimethyl-12-oxo-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate is sourced from PubChem (CID 45269923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).