methyl (1S,2S,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carboxylate

• ChemBase ID: 204606
• Molecular Formular: C24H34O7
• Molecular Mass: 434.52256
• Monoisotopic Mass: 434.23045343
• SMILES: [C@@]12([C@@](C[C@H](CC2)O)(CC[C@H]2[C@@]3([C@@]([C@@H](C4=CC(=O)OC4)CC3)(CC[C@H]12)C)O)O)C(=O)OC
• Canonical SMILES: COC(=O)[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)CC[C@@H]1C1=CC(=O)OC1)C)O
• InChI: InChI=1S/C24H34O7/c1-21-7-4-17-18(24(21,29)10-6-16(21)14-11-19(26)31-13-14)5-8-22(28)12-15(25)3-9-23(17,22)20(27)30-2/h11,15-18,25,28-29H,3-10,12-13H2,1-2H3/t15-,16+,17-,18+,21+,22-,23+,24-/m0/s1
• InChIKey: QQDSUUXGHQRMET-IFUCZAKDSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (1S,2S,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carboxylate
• IUPAC Traditional name: methyl (1S,2S,5S,7S,10R,11S,14R,15R)-5,7,11-trihydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carboxylate

Database IDs

• PubChem SID: 164260516
• PubChem CID: 16401173

CALCULATED PROPERTIES

• Acid pKa: 7.1826363
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 1.1639295
• LogD (pH = 7.4): 0.7504978
• Log P: 1.1728475
• Molar Refractivity: 111.6114 cm^3
• Polarizability: 44.513863 Å^3
• Polar Surface Area: 113.29 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds