(1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadec-7-en-5-ol

• ChemBase ID: 304693
• Molecular Formular: C30H52O2
• Molecular Mass: 444.73268
• Monoisotopic Mass: 444.3967309
• SMILES: C1[C@@H](CC2=C[C@H]([C@@H]3[C@@H]([C@]2(C1)C)CC[C@]1([C@H]3CC[C@@H]1[C@H](C)CC[C@H](C(C)C)CC)C)OC)O
• Canonical SMILES: CC[C@@H](C(C)C)CC[C@H]([C@H]1CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2[C@H](OC)C=C2[C@]1(C)CC[C@@H](C2)O)C
• InChI: InChI=1S/C30H52O2/c1-8-21(19(2)3)10-9-20(4)24-11-12-25-28-26(14-16-30(24,25)6)29(5)15-13-23(31)17-22(29)18-27(28)32-7/h18-21,23-28,31H,8-17H2,1-7H3/t20-,21-,23+,24-,25+,26+,27-,28+,29+,30-/m1/s1
• InChIKey: LJJLFLNKMQSUFO-MPQWDPDWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• IUPAC Traditional name: (1S,2R,5S,9S,10S,11S,14R,15R)-14-[(2R,5R)-5-ethyl-6-methylheptan-2-yl]-9-methoxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-7-en-5-ol
• Synonyms: Schleicheol 2

Database IDs

• CAS Number: 256445-68-8

CALCULATED PROPERTIES

• Acid pKa: 18.204233
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 7.334746
• LogD (pH = 7.4): 7.334746
• Log P: 7.334746
• Molar Refractivity: 135.9558 cm^3
• Polarizability: 54.175774 Å^3
• Polar Surface Area: 29.46 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder