(15S)-14-(acetyloxy)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl acetate

• ChemBase ID: 184769
• Molecular Formular: C23H30O5
• Molecular Mass: 386.4813
• Monoisotopic Mass: 386.20932406
• SMILES: C1([C@@]2(C(C3C(c4c(CC3)cc(cc4)OC)CC2)CC1)C)(OC(=O)C)OC(=O)C
• Canonical SMILES: COc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2(OC(=O)C)OC(=O)C)C
• InChI: InChI=1S/C23H30O5/c1-14(24)27-23(28-15(2)25)12-10-21-20-7-5-16-13-17(26-4)6-8-18(16)19(20)9-11-22(21,23)3/h6,8,13,19-21H,5,7,9-12H2,1-4H3/t19?,20?,21?,22-/m0/s1
• InChIKey: LMOAKIHOZGZJJD-YTZNMQJJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240679
• PubChem CID: 16396080

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.355261
• LogD (pH = 7.4): 4.355261
• Log P: 4.355261
• Molar Refractivity: 104.2677 cm^3
• Polarizability: 41.509514 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds