[(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate

C26H38O6 — CID 132583459

IUPAC[(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H]2C(C(C)C[C@]3(OCC(C)C)[C@H]2[C@@]3(C)CO)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIInChI=1S/C26H38O6/c1-14(2)11-32-26-9-16(4)21-19(22(26)24(26,6)13-27)8-18(12-31-17(5)28)10-25(30)20(21)7-15(3)23(25)29/h7-8,14,16,19-22,27,30H,9-13H2,1-6H3/t16?,19-,20+,21?,22-,24-,25-,26+/m1/s1
InChIKeyUVIWOSAERGBAQT-FXRQXQGXSA-N
MW446.58 g/mol
LogP3.07
Rot. Bonds6

About [(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate

[(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate (PubChem CID 132583459) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate.

Molecular Properties

Compound Name[(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
PubChem CID132583459
Molecular FormulaC26H38O6
Molecular Weight446.58 g/mol
Exact Mass446.27
IUPAC Name[(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate
SMILESCC(=O)OCC1=C[C@@H]2C(C(C)C[C@]3(OCC(C)C)[C@H]2[C@@]3(C)CO)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1
InChIInChI=1S/C26H38O6/c1-14(2)11-32-26-9-16(4)21-19(22(26)24(26,6)13-27)8-18(12-31-17(5)28)10-25(30)20(21)7-15(3)23(25)29/h7-8,14,16,19-22,27,30H,9-13H2,1-6H3/t16?,19-,20+,21?,22-,24-,25-,26+/m1/s1
InChIKeyUVIWOSAERGBAQT-FXRQXQGXSA-N
XLogP3.07
TPSA93.06 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.58
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate?
The IUPAC name of [(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate (CID 132583459) is [(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate.
What is the SMILES notation for [(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate?
The canonical SMILES for [(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate is CC(=O)OCC1=C[C@@H]2C(C(C)C[C@]3(OCC(C)C)[C@H]2[C@@]3(C)CO)[C@@H]2C=C(C)C(=O)[C@@]2(O)C1.
What is the InChIKey of [(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate?
The InChIKey is UVIWOSAERGBAQT-FXRQXQGXSA-N. The full InChI is InChI=1S/C26H38O6/c1-14(2)11-32-26-9-16(4)21-19(22(26)24(26,6)13-27)8-18(12-31-17(5)28)10-25(30)20(21)7-15(3)23(25)29/h7-8,14,16,19-22,27,30H,9-13H2,1-6H3/t16?,19-,20+,21?,22-,24-,25-,26+/m1/s1.
What are the key properties of [(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate?
[(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate has a molecular weight of 446.58 g/mol, XLogP of 3.07, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,6R,10S,11R,12S,13S,15R)-6-hydroxy-12-(hydroxymethyl)-4,12,15-trimethyl-13-(2-methylpropoxy)-5-oxo-8-tetracyclo[8.5.0.02,6.011,13]pentadeca-3,8-dienyl]methyl acetate is sourced from PubChem (CID 132583459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).