(2R,14R,15S)-13-bromo-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.02,7.011,15]heptadec-6-en-14-yl acetate

• ChemBase ID: 182835
• Molecular Formular: C21H29BrO4
• Molecular Mass: 425.35656
• Monoisotopic Mass: 424.12492141
• SMILES: [C@@]1([C@@]2(C(C3C([C@@]4(C(=CC(=O)CC4)CC3)C)CC2)CC1Br)C)(OC(=O)C)O
• Canonical SMILES: O=C1CC[C@]2(C(=C1)CCC1C2CC[C@]2(C1CC([C@]2(O)OC(=O)C)Br)C)C
• InChI: InChI=1S/C21H29BrO4/c1-12(23)26-21(25)18(22)11-17-15-5-4-13-10-14(24)6-8-19(13,2)16(15)7-9-20(17,21)3/h10,15-18,25H,4-9,11H2,1-3H3/t15?,16?,17?,18?,19-,20-,21-/m0/s1
• InChIKey: MKWMKOFYJNDRLI-ZYJWKOIDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,14R,15S)-13-bromo-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate
• IUPAC Traditional name: (2R,14R,15S)-13-bromo-14-hydroxy-2,15-dimethyl-5-oxotetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-en-14-yl acetate

Database IDs

• PubChem SID: 164238745
• PubChem CID: 16395549

CALCULATED PROPERTIES

• Acid pKa: 10.723818
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.0820456
• LogD (pH = 7.4): 4.0818424
• Log P: 4.0820484
• Molar Refractivity: 102.4446 cm^3
• Polarizability: 40.42874 Å^3
• Polar Surface Area: 63.6 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds