methyl (1R,2R,5S,8R,10R,14R)-8-acetyl-1,2,14,18,18-pentamethyl-17-oxopentacyclo[11.8.0.02,10.05,9.014,19]henicosane-5-carboxylate

• ChemBase ID: 202385
• Molecular Formular: C30H46O4
• Molecular Mass: 470.68384
• Monoisotopic Mass: 470.33960995
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(C(=O)CC4)(C)C)CC3)C)CC[C@@H]1C1[C@@](C(=O)OC)(CC2)CC[C@H]1C(=O)C)C)C
• Canonical SMILES: COC(=O)[C@@]12CC[C@H](C2[C@@H]2[C@](CC1)(C)[C@]1(C)CCC3[C@](C1CC2)(C)CCC(=O)C3(C)C)C(=O)C
• InChI: InChI=1S/C30H46O4/c1-18(31)19-10-15-30(25(33)34-7)17-16-28(5)20(24(19)30)8-9-22-27(4)13-12-23(32)26(2,3)21(27)11-14-29(22,28)6/h19-22,24H,8-17H2,1-7H3/t19-,20+,21?,22?,24?,27-,28+,29+,30-/m0/s1
• InChIKey: NPQIEWBHYLCYHS-BVPPQWECSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1R,2R,5S,8R,10R,14R)-8-acetyl-1,2,14,18,18-pentamethyl-17-oxopentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylate
• IUPAC Traditional name: methyl (1R,2R,5S,8R,10R,14R)-8-acetyl-1,2,14,18,18-pentamethyl-17-oxopentacyclo[11.8.0.0^2,^1^0.0^5,^9.0^1^4,^1^9]henicosane-5-carboxylate

Database IDs

• PubChem SID: 164258295
• PubChem CID: 16400131

CALCULATED PROPERTIES

• Acid pKa: 19.276878
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.23057
• LogD (pH = 7.4): 6.23057
• Log P: 6.23057
• Molar Refractivity: 132.8876 cm^3
• Polarizability: 53.24696 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds