(15S)-15-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[8.7.0.02,7.011,15]heptadeca-2(7),3,5-trien-14-yl (2E)-3-phenylprop-2-enoate

• ChemBase ID: 184607
• Molecular Formular: C36H36O4
• Molecular Mass: 532.66864
• Monoisotopic Mass: 532.26135963
• SMILES: [C@@]12(C(C3C(c4c(cc(OC(=O)/C=C/c5ccccc5)cc4)CC3)CC2)CCC1OC(=O)/C=C/c1ccccc1)C
• Canonical SMILES: O=C(Oc1ccc2c(c1)CCC1C2CC[C@]2(C1CCC2OC(=O)/C=C/c1ccccc1)C)/C=C/c1ccccc1
• InChI: InChI=1S/C36H36O4/c1-36-23-22-30-29-17-15-28(39-34(37)20-12-25-8-4-2-5-9-25)24-27(29)14-16-31(30)32(36)18-19-33(36)40-35(38)21-13-26-10-6-3-7-11-26/h2-13,15,17,20-21,24,30-33H,14,16,18-19,22-23H2,1H3/b20-12+,21-13+/t30?,31?,32?,33?,36-/m0/s1
• InChIKey: PIUXIDSEUWPIRR-QBTMKFKASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (15S)-15-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl (2E)-3-phenylprop-2-enoate
• IUPAC Traditional name: (15S)-15-methyl-5-{[(2E)-3-phenylprop-2-enoyl]oxy}tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadeca-2(7),3,5-trien-14-yl (2E)-3-phenylprop-2-enoate

Database IDs

• PubChem SID: 164240517
• PubChem CID: 16396027

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 9.282984
• LogD (pH = 7.4): 9.282984
• Log P: 9.282984
• Molar Refractivity: 159.0401 cm^3
• Polarizability: 61.524715 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds