[(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 2-phenylacetate

• ChemBase ID: 304112
• Molecular Formular: C28H40O4
• Molecular Mass: 440.6148
• Monoisotopic Mass: 440.29265976
• SMILES: C1CC([C@@H]2[C@@](C1)([C@H]1[C@]3([C@H](C2)O)C[C@@]([C@@H](CC1)C3)(COC(=O)Cc1ccccc1)O)C)(C)C
• Canonical SMILES: O=C(Cc1ccccc1)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
• InChI: InChI=1S/C28H40O4/c1-25(2)12-7-13-26(3)21-11-10-20-16-27(21,23(29)15-22(25)26)17-28(20,31)18-32-24(30)14-19-8-5-4-6-9-19/h4-6,8-9,20-23,29,31H,7,10-18H2,1-3H3/t20?,21-,22+,23-,26-,27+,28-/m0/s1
• InChIKey: RQZFFMTZMGJLHA-HYRCKJKISA-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 2-phenylacetate
• 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 2-phenylacetate
• Synonyms: Sculponeatin O

Database IDs

• CAS Number: 1169806-00-1

CALCULATED PROPERTIES

• Acid pKa: 13.699168
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.646321
• LogD (pH = 7.4): 4.646321
• Log P: 4.646321
• Molar Refractivity: 124.4836 cm^3
• Polarizability: 49.929638 Å^3
• Polar Surface Area: 66.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: Cryst.