(15S)-14-hydroxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-5-yl benzoate

• ChemBase ID: 184609
• Molecular Formular: C25H28O3
• Molecular Mass: 376.48802
• Monoisotopic Mass: 376.20384476
• SMILES: [C@]12(C(C3C(c4c(cc(OC(=O)c5ccccc5)cc4)CC3)CC1)CCC2O)C
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2O)C
• InChI: InChI=1S/C25H28O3/c1-25-14-13-20-19-10-8-18(28-24(27)16-5-3-2-4-6-16)15-17(19)7-9-21(20)22(25)11-12-23(25)26/h2-6,8,10,15,20-23,26H,7,9,11-14H2,1H3/t20?,21?,22?,23?,25-/m0/s1
• InChIKey: UYIFTLBWAOGQBI-RRKYFUOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl benzoate
• IUPAC Traditional name: (15S)-14-hydroxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-5-yl benzoate

Database IDs

• PubChem SID: 164240519
• PubChem CID: 16396029

CALCULATED PROPERTIES

• Acid pKa: 19.377693
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.710502
• LogD (pH = 7.4): 5.710502
• Log P: 5.710502
• Molar Refractivity: 109.7267 cm^3
• Polarizability: 42.859024 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds