(15S)-5-methoxy-15-methyltetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl 3-(morpholin-4-yl)propanoate

• ChemBase ID: 186399
• Molecular Formular: C26H37NO4
• Molecular Mass: 427.57628
• Monoisotopic Mass: 427.27225867
• SMILES: [C@@]12(C(C3C(c4c(CC3)cc(cc4)OC)CC2)CCC1OC(=O)CCN1CCOCC1)C
• Canonical SMILES: COc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2OC(=O)CCN1CCOCC1)C
• InChI: InChI=1S/C26H37NO4/c1-26-11-9-21-20-6-4-19(29-2)17-18(20)3-5-22(21)23(26)7-8-24(26)31-25(28)10-12-27-13-15-30-16-14-27/h4,6,17,21-24H,3,5,7-16H2,1-2H3/t21?,22?,23?,24?,26-/m0/s1
• InChIKey: UXZOQOXHDQJUIB-CKCGOSOXSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl 3-(morpholin-4-yl)propanoate
• IUPAC Traditional name: (15S)-5-methoxy-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl 3-(morpholin-4-yl)propanoate

Database IDs

• PubChem SID: 164242309
• PubChem CID: 16396573

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.0914147
• LogD (pH = 7.4): 4.175692
• Log P: 4.242532
• Molar Refractivity: 120.7414 cm^3
• Polarizability: 47.747395 Å^3
• Polar Surface Area: 48.0 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds