(4R,10S,14R)-9-acetyl-10,14-dimethylpentacyclo[11.8.0.02,10.04,9.014,19]henicos-19-en-17-yl 4-methylbenzene-1-sulfonate

• ChemBase ID: 183333
• Molecular Formular: C32H44O4S
• Molecular Mass: 524.75436
• Monoisotopic Mass: 524.29603089
• SMILES: [C@@]12(C(C3C([C@@]4(C(=CC3)CC(OS(=O)(=O)c3ccc(cc3)C)CC4)C)CC2)C[C@@H]2C1(C(=O)C)CCCC2)C
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)OC1CC[C@]2(C(=CCC3C2CC[C@]2(C3C[C@@H]3C2(CCCC3)C(=O)C)C)C1)C
• InChI: InChI=1S/C32H44O4S/c1-21-8-11-26(12-9-21)37(34,35)36-25-14-17-30(3)23(19-25)10-13-27-28(30)15-18-31(4)29(27)20-24-7-5-6-16-32(24,31)22(2)33/h8-12,24-25,27-29H,5-7,13-20H2,1-4H3/t24-,25?,27?,28?,29?,30+,31+,32?/m1/s1
• InChIKey: KMDHIRGFRAIIQQ-XGDUFIHESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4R,10S,14R)-9-acetyl-10,14-dimethylpentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicos-19-en-17-yl 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: (4R,10S,14R)-9-acetyl-10,14-dimethylpentacyclo[11.8.0.0^2,^1^0.0^4,^9.0^1^4,^1^9]henicos-19-en-17-yl 4-methylbenzenesulfonate

Database IDs

• PubChem SID: 164239243
• PubChem CID: 16395676

CALCULATED PROPERTIES

• Acid pKa: 19.199444
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.413915
• LogD (pH = 7.4): 7.413915
• Log P: 7.413915
• Molar Refractivity: 148.1488 cm^3
• Polarizability: 59.14205 Å^3
• Polar Surface Area: 60.44 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds