(1S,2S,5S,9S,10R,11S,14R,15R)-9-methoxy-14-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase ID: 305112
• Molecular Formular: C32H54O3
• Molecular Mass: 486.76936
• Monoisotopic Mass: 486.40729559
• SMILES: C1[C@@H](C(C2=C[C@@H]([C@@H]3[C@]([C@@H]2C1)(CC[C@]1([C@]3(CC[C@@H]1[C@H](C)C/C=C/C(C)(C)OC)C)C)C)OC)(C)C)O
• Canonical SMILES: CO[C@H]1C=C2[C@H]([C@]3([C@@H]1[C@]1(C)CC[C@@H]([C@]1(CC3)C)[C@@H](C/C=C/C(OC)(C)C)C)C)CC[C@@H](C2(C)C)O
• InChI: InChI=1S/C32H54O3/c1-21(12-11-16-28(2,3)35-10)22-15-17-32(8)27-25(34-9)20-24-23(13-14-26(33)29(24,4)5)30(27,6)18-19-31(22,32)7/h11,16,20-23,25-27,33H,12-15,17-19H2,1-10H3/b16-11+/t21-,22-,23-,25+,26+,27-,30+,31-,32+/m1/s1
• InChIKey: OJXKMMLNVLFMJM-QTACYZFBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,9S,10R,11S,14R,15R)-9-methoxy-14-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC Traditional name: (1S,2S,5S,9S,10R,11S,14R,15R)-9-methoxy-14-[(2R,4E)-6-methoxy-6-methylhept-4-en-2-yl]-1,6,6,11,15-pentamethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• Synonyms: 3-Hydroxy-7,25-dimethoxycucurbita-5,23-diene; Karavilagenin A

Database IDs

• CAS Number: 912329-03-4

CALCULATED PROPERTIES

• Acid pKa: 19.408415
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 6.6121764
• LogD (pH = 7.4): 6.6121764
• Log P: 6.6121764
• Molar Refractivity: 147.7009 cm^3
• Polarizability: 58.29708 Å^3
• Polar Surface Area: 38.69 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder

Product Information

• Purity: 96.5