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

• ChemBase ID: 305560
• Molecular Formular: C32H50O5
• Molecular Mass: 514.7364
• Monoisotopic Mass: 514.3658247
• SMILES: C1[C@H](C([C@H]2[C@](C1)([C@@H]1C(=CC2)[C@@]2([C@@](CC1)([C@@H](CC2)[C@@H]1C[C@@H](O[C@H]1O)[C@H]1C(C)(C)O1)C)C)C)(C)C)OC(=O)C
• Canonical SMILES: CC(=O)O[C@@H]1CC[C@]2([C@H](C1(C)C)CC=C1[C@@H]2CC[C@@]2([C@]1(C)CC[C@H]2[C@@H]1C[C@@H](O[C@H]1O)[C@@H]1OC1(C)C)C)C
• InChI: InChI=1S/C32H50O5/c1-18(33)35-25-13-14-30(6)21-12-16-31(7)20(19-17-23(36-27(19)34)26-29(4,5)37-26)11-15-32(31,8)22(21)9-10-24(30)28(25,2)3/h9,19-21,23-27,34H,10-17H2,1-8H3/t19-,20-,21-,23+,24-,25+,26-,27+,30+,31-,32+/m0/s1
• InChIKey: LZXAHLRMHMCWBP-CJFZJSPJSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,2R,5R,7R,11S,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-yl acetate
• IUPAC Traditional name: (1R,2R,5R,7R,11S,14S,15S)-14-[(2R,3S,5R)-5-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxyoxolan-3-yl]-2,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-9-en-5-yl acetate
• Synonyms: Aphanamixin; Turreanthin A; 3-Epiturraeanthin

Database IDs

• CAS Number: 22415-24-3

CALCULATED PROPERTIES

• Acid pKa: 12.165188
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.4622207
• LogD (pH = 7.4): 5.4622135
• Log P: 5.462221
• Molar Refractivity: 143.5885 cm^3
• Polarizability: 57.820023 Å^3
• Polar Surface Area: 68.29 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder