(1R,4R,5R,12R,16R)-4,5,12,19,19-pentamethyl-23-oxahexacyclo[16.3.2.01,17.04,16.05,13.08,12]tricosan-9-one

• ChemBase ID: 203081
• Molecular Formular: C27H42O2
• Molecular Mass: 398.62118
• Monoisotopic Mass: 398.31848058
• SMILES: [C@@]12([C@]3(C([C@@]4(C(C(=O)CC4)CC3)C)CC[C@@H]1C1C3OC[C@]1(CC2)CCC3(C)C)C)C
• Canonical SMILES: O=C1CC[C@]2(C1CC[C@@]1(C2CC[C@H]2[C@@]1(C)CC[C@@]13C2C(OC1)C(CC3)(C)C)C)C
• InChI: InChI=1S/C27H42O2/c1-23(2)12-14-27-15-13-25(4)18(21(27)22(23)29-16-27)6-7-20-24(3)10-9-19(28)17(24)8-11-26(20,25)5/h17-18,20-22H,6-16H2,1-5H3/t17?,18-,20?,21?,22?,24+,25-,26-,27-/m1/s1
• InChIKey: UWBPSDCYSHEQGU-KWRXVKFWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1R,4R,5R,12R,16R)-4,5,12,19,19-pentamethyl-23-oxahexacyclo[16.3.2.0^1,^1^7.0^4,^1^6.0^5,^1^3.0^8,^1^2]tricosan-9-one
• IUPAC Traditional name: (1R,4R,5R,12R,16R)-4,5,12,19,19-pentamethyl-23-oxahexacyclo[16.3.2.0^1,^1^7.0^4,^1^6.0^5,^1^3.0^8,^1^2]tricosan-9-one

Database IDs

• PubChem SID: 164258991
• PubChem CID: 16400516

CALCULATED PROPERTIES

• Acid pKa: 19.946947
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8127213
• LogD (pH = 7.4): 5.8127213
• Log P: 5.8127213
• Molar Refractivity: 116.2875 cm^3
• Polarizability: 46.85794 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds