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

• ChemBase ID: 207174
• Molecular Formular: C29H44O9
• Molecular Mass: 536.65426
• Monoisotopic Mass: 536.29853299
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)(CC[C@@H]2[C@@]3([C@@](C[C@@H](O[C@@H]4O[C@@H]([C@H]([C@H](C4)O)O)C)CC3)(CC[C@@H]12)O)CO)C)O
• Canonical SMILES: OC[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[C@H]1C[C@H](O)[C@@H]([C@H](O1)C)O
• InChI: InChI=1S/C29H44O9/c1-16-25(33)22(31)12-24(37-16)38-18-3-8-27(15-30)20-4-7-26(2)19(17-11-23(32)36-14-17)6-10-29(26,35)21(20)5-9-28(27,34)13-18/h11,16,18-22,24-25,30-31,33-35H,3-10,12-15H2,1-2H3/t16-,18+,19-,20+,21-,22+,24+,25-,26-,27+,28+,29+/m1/s1
• InChIKey: KISYRRMFQYIIFQ-AGAUEGNUSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(1S,2R,5S,7S,10R,11S,14R,15R)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-7,11-dihydroxy-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)-5-{[(2R,4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-7,11-dihydroxy-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: 164263084
• PubChem CID: 16401784

CALCULATED PROPERTIES

• Acid pKa: 7.182636
• H Acceptors: 8
• H Donor: 5
• LogD (pH = 5.5): 0.7222839
• LogD (pH = 7.4): 0.30885166
• Log P: 0.73120207
• Molar Refractivity: 136.2587 cm^3
• Polarizability: 54.88395 Å^3
• Polar Surface Area: 145.91 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds