[(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.01,10.04,9]hexadecan-14-yl]methyl 3-methylbut-2-enoate

• ChemBase ID: 304066
• Molecular Formular: C25H40O4
• Molecular Mass: 404.5827
• Monoisotopic Mass: 404.29265976
• SMILES: C1CC([C@@H]2[C@@](C1)([C@H]1[C@]3([C@H](C2)O)C[C@@]([C@@H](CC1)C3)(COC(=O)C=C(C)C)O)C)(C)C
• Canonical SMILES: CC(=CC(=O)OC[C@@]1(O)C[C@@]23C[C@@H]1CC[C@H]3[C@]1([C@H](C[C@@H]2O)C(C)(C)CCC1)C)C
• InChI: InChI=1S/C25H40O4/c1-16(2)11-21(27)29-15-25(28)14-24-13-17(25)7-8-18(24)23(5)10-6-9-22(3,4)19(23)12-20(24)26/h11,17-20,26,28H,6-10,12-15H2,1-5H3/t17?,18-,19+,20-,23-,24+,25-/m0/s1
• InChIKey: HGXSLFHBGBEREA-ZSGUSAIQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-14-yl]methyl 3-methylbut-2-enoate
• IUPAC Traditional name: [(1R,2S,4R,9R,10S,13R,14R)-2,14-dihydroxy-5,5,9-trimethyltetracyclo[11.2.1.0^1,^1^0.0^4,^9]hexadecan-14-yl]methyl 3-methylbut-2-enoate
• Synonyms: Sculponeatin N

Database IDs

• CAS Number: 1169805-98-4

CALCULATED PROPERTIES

• Acid pKa: 13.698633
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.431604
• LogD (pH = 7.4): 4.4316034
• Log P: 4.431604
• Molar Refractivity: 114.3649 cm^3
• Polarizability: 45.61984 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Powder