methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.01,3.04,8.011,15]heptadecan-3-yl]propanoate

• ChemBase ID: 304506
• Molecular Formular: C31H44O5
• Molecular Mass: 496.67806
• Monoisotopic Mass: 496.31887451
• SMILES: [C@]12([C@H]3[C@@H](C[C@@H]4[C@]1(CC[C@]1([C@]4(CC[C@@H]1[C@H](C)CC/C=C(/C=O)\C)C)C)C2)OC(=O)C3=C)CCC(=O)OC
• Canonical SMILES: COC(=O)CC[C@@]12C[C@@]32CC[C@]2([C@@]([C@@H]3C[C@@H]3[C@H]1C(=C)C(=O)O3)(C)CC[C@@H]2[C@@H](CC/C=C(/C=O)\C)C)C
• InChI: InChI=1S/C31H44O5/c1-19(17-32)8-7-9-20(2)22-10-12-29(5)24-16-23-26(21(3)27(34)36-23)31(13-11-25(33)35-6)18-30(24,31)15-14-28(22,29)4/h8,17,20,22-24,26H,3,7,9-16,18H2,1-2,4-6H3/b19-8+/t20-,22-,23-,24+,26-,28-,29+,30+,31-/m1/s1
• InChIKey: FPFAZZFTBDKRJL-PXERRMOCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^1,^3.0^4,^8.0^1^1,^1^5]heptadecan-3-yl]propanoate
• IUPAC Traditional name: methyl 3-[(1S,3R,4R,8R,10S,11S,14R,15R)-11,15-dimethyl-14-[(2R,5E)-6-methyl-7-oxohept-5-en-2-yl]-5-methylidene-6-oxo-7-oxapentacyclo[8.7.0.0^1,^3.0^4,^8.0^1^1,^1^5]heptadecan-3-yl]propanoate
• Synonyms: Coronalolide methyl ester

Database IDs

• CAS Number: 268214-50-2

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.678536
• LogD (pH = 7.4): 5.678536
• Log P: 5.678536
• Molar Refractivity: 139.2671 cm^3
• Polarizability: 55.299572 Å^3
• Polar Surface Area: 69.67 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Apperance: Powder