(1R,2R,7R,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-9-en-5-one

• ChemBase ID: 303971
• Molecular Formular: C30H48O3
• Molecular Mass: 456.70032
• Monoisotopic Mass: 456.3603454
• SMILES: C1C(=O)C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@@H](C)C[C@H]([C@H]1C(C)(C)O1)O)C)C)C)(C)C
• Canonical SMILES: C[C@H]([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)C[C@H]([C@@H]1OC1(C)C)O
• InChI: InChI=1S/C30H48O3/c1-18(17-22(31)25-27(4,5)33-25)19-11-15-30(8)21-9-10-23-26(2,3)24(32)13-14-28(23,6)20(21)12-16-29(19,30)7/h9,18-20,22-23,25,31H,10-17H2,1-8H3/t18-,19-,20-,22+,23-,25-,28+,29-,30+/m0/s1
• InChIKey: GKQMMZUXYRXFOH-QBLSGNHRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,7R,11S,14S,15S)-14-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-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-[(2S,4R)-4-[(2S)-3,3-dimethyloxiran-2-yl]-4-hydroxybutan-2-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-one
• Synonyms: 24,25-Epoxy-23-hydroxytirucall-7-en-3-one; Niloticin

Database IDs

• CAS Number: 115404-57-4

CALCULATED PROPERTIES

• LogD (pH = 7.4): 6.260219
• Log P: 6.260219
• Molar Refractivity: 134.188 cm^3
• Polarizability: 53.48893 Å^3
• Polar Surface Area: 49.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false
• Acid pKa: 14.098687
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.260219

PROPERTIES

Physical Property

• Apperance: Cryst.

Product Information

• Purity: 98.0