4-[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 205806
• Molecular Formular: C30H46O9
• Molecular Mass: 550.68084
• Monoisotopic Mass: 550.31418305
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](OC4O[C@@H]([C@H]([C@H](C4)OC)O)C)CC3)(CC[C@@H]12)O)CO)C)O
• Canonical SMILES: CO[C@H]1CC(O[C@H]2CC[C@]3([C@](C2)(O)CC[C@@H]2[C@@H]3CC[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)CO)O[C@@H]([C@H]1O)C
• InChI: InChI=1S/C30H46O9/c1-17-26(33)23(36-3)13-25(38-17)39-19-4-9-28(16-31)21-5-8-27(2)20(18-12-24(32)37-15-18)7-11-30(27,35)22(21)6-10-29(28,34)14-19/h12,17,19-23,25-26,31,33-35H,4-11,13-16H2,1-3H3/t17-,19+,20-,21+,22-,23+,25?,26-,27-,28+,29+,30+/m1/s1
• InChIKey: WPKQVDYSPWCVGM-LPWABLIESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-7,11-dihydroxy-5-{[(4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy}-2-(hydroxymethyl)-15-methyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164261716
• PubChem CID: 16401454

CALCULATED PROPERTIES

• Acid pKa: 7.182636
• H Acceptors: 8
• H Donor: 4
• LogD (pH = 5.5): 1.3654103
• LogD (pH = 7.4): 0.95197827
• Log P: 1.3743285
• Molar Refractivity: 141.0099 cm^3
• Polarizability: 56.78472 Å^3
• Polar Surface Area: 134.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds