(1S,2S,5S,7S,10R,11S,13S,14R,15R)-5,7,11,13-tetrahydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.02,7.011,15]heptadecane-2-carbaldehyde

• ChemBase ID: 207165
• Molecular Formular: C23H32O7
• Molecular Mass: 420.49598
• Monoisotopic Mass: 420.21480336
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)[C@H](C2)O)(CC[C@@H]2[C@@]3([C@@](C[C@H](CC3)O)(CC[C@@H]12)O)C=O)C)O
• Canonical SMILES: O=C[C@@]12CC[C@@H](C[C@@]2(O)CC[C@@H]2[C@@H]1CC[C@]1([C@]2(O)C[C@@H]([C@@H]1C1=CC(=O)OC1)O)C)O
• InChI: InChI=1S/C23H32O7/c1-20-5-3-15-16(4-7-22(28)9-14(25)2-6-21(15,22)12-24)23(20,29)10-17(26)19(20)13-8-18(27)30-11-13/h8,12,14-17,19,25-26,28-29H,2-7,9-11H2,1H3/t14-,15-,16+,17-,19-,20+,21-,22-,23-/m0/s1
• InChIKey: LKRKDJSHACERQF-IRGUHJFESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1S,2S,5S,7S,10R,11S,13S,14R,15R)-5,7,11,13-tetrahydroxy-15-methyl-14-(5-oxo-2,5-dihydrofuran-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde
• IUPAC Traditional name: (1S,2S,5S,7S,10R,11S,13S,14R,15R)-5,7,11,13-tetrahydroxy-15-methyl-14-(5-oxo-2H-furan-3-yl)tetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecane-2-carbaldehyde

Database IDs

• PubChem SID: 164263075
• PubChem CID: 11876172

CALCULATED PROPERTIES

• Acid pKa: 6.8310256
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -0.53300536
• LogD (pH = 7.4): -1.184084
• Log P: -0.5132216
• Molar Refractivity: 107.4658 cm^3
• Polarizability: 42.613605 Å^3
• Polar Surface Area: 124.29 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Genuine Natural Compounds