(1R,2R,7R,11S,14S,15S)-14-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one

• ChemBase ID: 305009
• Molecular Formular: C30H48O4
• Molecular Mass: 472.69972
• Monoisotopic Mass: 472.35526002
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@@H]1C[C@H]([C@@H](OC1)C(C)(C)O)O)C)C)C)(C)C
• Canonical SMILES: O[C@@H]1C[C@H](CO[C@H]1C(O)(C)C)[C@@H]1CC[C@]2([C@@]1(C)CC[C@H]1C2=CC[C@@H]2[C@]1(C)CCC(=O)C2(C)C)C
• InChI: InChI=1S/C30H48O4/c1-26(2)23-9-8-21-20(28(23,5)13-12-24(26)32)11-15-29(6)19(10-14-30(21,29)7)18-16-22(31)25(34-17-18)27(3,4)33/h8,18-20,22-23,25,31,33H,9-17H2,1-7H3/t18-,19+,20+,22-,23+,25-,28-,29+,30-/m1/s1
• InChIKey: RNETYSXHFSDFMM-GPWRYVIMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,7R,11S,14S,15S)-14-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• IUPAC Traditional name: (1R,2R,7R,11S,14S,15S)-14-[(3S,5R,6R)-5-hydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• Synonyms: 21,24R-Epoxy-23R,25-dihydroxytirucall-7-en-3-one; Bourjotinolone A

Database IDs

• CAS Number: 6985-35-9

CALCULATED PROPERTIES

• Acid pKa: 13.8626995
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 4.9014945
• LogD (pH = 7.4): 4.901494
• Log P: 4.9014945
• Molar Refractivity: 136.0397 cm^3
• Polarizability: 54.099846 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder