(1S,2S,5R,7R,8S,9R,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.15,8.01,11.02,8]octadec-13-en-7-yl acetate

• ChemBase ID: 304046
• Molecular Formular: C22H28O6
• Molecular Mass: 388.45412
• Monoisotopic Mass: 388.18858862
• SMILES: C1=CC([C@@H]2[C@@]3(C1=O)[C@H]1[C@]4([C@@]([C@H]2O)(O)OC3)[C@@H](C(=C)[C@@H](CC1)C4)OC(=O)C)(C)C
• Canonical SMILES: CC(=O)O[C@@H]1C(=C)[C@@H]2C[C@@]31[C@@H](CC2)[C@]12CO[C@@]3(O)[C@H]([C@@H]2C(C=CC1=O)(C)C)O
• InChI: InChI=1S/C22H28O6/c1-11-13-5-6-14-20-10-27-22(26,21(14,9-13)18(11)28-12(2)23)17(25)16(20)19(3,4)8-7-15(20)24/h7-8,13-14,16-18,25-26H,1,5-6,9-10H2,2-4H3/t13?,14-,16+,17-,18+,20+,21-,22-/m0/s1
• InChIKey: KNRAGAKNFNKKQF-MGILIPSBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5R,7R,8S,9R,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.1^5,^8.0^1,^1^1.0^2,^8]octadec-13-en-7-yl acetate
• IUPAC Traditional name: (1S,2S,5R,7R,8S,9R,10S,11R)-9,10-dihydroxy-12,12-dimethyl-6-methylidene-15-oxo-17-oxapentacyclo[7.6.2.1^5,^8.0^1,^1^1.0^2,^8]octadec-13-en-7-yl acetate
• Synonyms: Rabdosianone II; Maoecrystal B

Database IDs

• CAS Number: 96850-29-2

CALCULATED PROPERTIES

• Acid pKa: 10.689814
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 1.7763847
• LogD (pH = 7.4): 1.776165
• Log P: 1.7763876
• Molar Refractivity: 100.4778 cm^3
• Polarizability: 39.94561 Å^3
• Polar Surface Area: 93.06 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 95.0