(2S,5S,11S,14R,15R)-5,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadec-6-ene-2-carbaldehyde

• ChemBase ID: 207693
• Molecular Formular: C23H30O5
• Molecular Mass: 386.4813
• Monoisotopic Mass: 386.20932406
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CCC2[C@@]3(C(=C[C@H](CC3)O)CCC12)C=O)C)O
• Canonical SMILES: O=C[C@]12CC[C@@H](C=C1CCC1C2CC[C@]2([C@]1(O)CC[C@@H]2C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C23H30O5/c1-21-7-5-18-19(3-2-15-11-16(25)4-8-22(15,18)13-24)23(21,27)9-6-17(21)14-10-20(26)28-12-14/h10-11,13,16-19,25,27H,2-9,12H2,1H3/t16-,17+,18?,19?,21+,22+,23-/m0/s1
• InChIKey: JPIDFRQBAGAXJM-ABFVEJTKSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,5S,11S,14R,15R)-5,11-dihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-2-carbaldehyde
• IUPAC Traditional name: (2S,5S,11S,14R,15R)-5,11-dihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadec-6-ene-2-carbaldehyde

Database IDs

• PubChem SID: 164263603
• PubChem CID: 16401899

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.8418409
• LogD (pH = 7.4): 1.4284093
• Log P: 1.8507589
• Molar Refractivity: 105.1284 cm^3
• Polarizability: 41.06114 Å^3
• Polar Surface Area: 83.83 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds