(1S,4R,5S,8R,9R,11S,12S,13R,14R,18S)-5,11-dihydroxy-9,16-dimethyl-10-oxo-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.114,18.01,13.04,12.05,9]henicosane-13-carbaldehyde

• ChemBase ID: 126853
• Molecular Formular: C26H30O9
• Molecular Mass: 486.511
• Monoisotopic Mass: 486.18898254
• SMILES: C[C@]12[C@@](CC[C@@H]1c1ccc(=O)oc1)(O)[C@@H]1CC[C@]34OC5(C)O[C@H](C3)C[C@H](O5)[C@]4(C=O)[C@H]1[C@H](O)C2=O
• Canonical SMILES: O=C[C@@]12[C@@H]3C[C@H]4C[C@]2(CC[C@@H]2[C@@H]1[C@H](O)C(=O)[C@]1([C@]2(O)CC[C@@H]1c1ccc(=O)oc1)C)OC(O3)(O4)C
• InChI: InChI=1S/C26H30O9/c1-22-15(13-3-4-18(28)32-11-13)6-8-26(22,31)16-5-7-24-10-14-9-17(34-23(2,33-14)35-24)25(24,12-27)19(16)20(29)21(22)30/h3-4,11-12,14-17,19-20,29,31H,5-10H2,1-2H3/t14-,15+,16+,17+,19+,20-,22-,23?,24-,25+,26-/m0/s1
• InChIKey: PHOLEJIIASOWOL-LGELPWFGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,4R,5S,8R,9R,11S,12S,13R,14R,18S)-5,11-dihydroxy-9,16-dimethyl-10-oxo-8-(2-oxo-2H-pyran-5-yl)-15,17,20-trioxahexacyclo[14.3.1.1^1^4,^1^8.0^1,^1^3.0^4,^1^2.0^5,^9]henicosane-13-carbaldehyde
• IUPAC Traditional name: daigremontianin
• Synonyms: Daigremontianin

Database IDs

• CAS Number: 98205-50-6
• PubChem SID: 162221180
• PubChem CID: 127105; 21602974
• Chemspider ID: 112839
• Wikipedia Title: Daigremontianin

CALCULATED PROPERTIES

• Acid pKa: 13.032348
• H Acceptors: 8
• H Donor: 2
• LogD (pH = 5.5): 0.86356753
• LogD (pH = 7.4): 0.8635665
• Log P: 0.86356753
• Molar Refractivity: 119.7498 cm^3
• Polarizability: 47.429398 Å^3
• Polar Surface Area: 128.59 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 695.2°C
• Density: 1.49 g/mL