(2R,3S,4S,5R,6R)-6-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadecan-6-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol

• ChemBase ID: 205727
• Molecular Formular: C41H68O14
• Molecular Mass: 784.97022
• Monoisotopic Mass: 784.46090686
• SMILES: [C@@]123[C@]4(C2)C(C([C@@H](O[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O[C@H]2[C@@H]([C@@](CO2)(O)CO)O)CC4)(C)C)[C@H](C[C@H]1[C@]1([C@@]([C@@H]([C@@]2(O[C@H](C(O)(C)C)CC2)C)[C@H](C1)O)(CC3)C)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](O[C@H]2CC[C@]34C(C2(C)C)[C@@H](O)C[C@@H]2[C@@]4(C3)CC[C@]3([C@@]2(C)C[C@@H]([C@@H]3[C@@]2(C)CC[C@H](O2)C(O)(C)C)O)C)[C@@H]([C@H]([C@@H]1O)O)O[C@@H]1OC[C@]([C@H]1O)(O)CO
• InChI: InChI=1S/C41H68O14/c1-34(2)24(53-32-28(27(47)26(46)22(16-42)52-32)54-33-31(48)41(50,18-43)19-51-33)9-11-40-17-39(40)13-12-36(5)30(38(7)10-8-25(55-38)35(3,4)49)21(45)15-37(36,6)23(39)14-20(44)29(34)40/h20-33,42-50H,8-19H2,1-7H3/t20-,21-,22+,23-,24-,25-,26+,27-,28+,29?,30-,31-,32-,33-,36+,37-,38+,39-,40+,41+/m0/s1
• InChIKey: DMAOFWOOOIHKPU-MTZGDFELSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3S,4S,5R,6R)-6-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol
• IUPAC Traditional name: (2R,3S,4S,5R,6R)-6-{[(1S,3R,6S,9S,11S,12S,14S,15R,16R)-9,14-dihydroxy-15-[(2R,5S)-5-(2-hydroxypropan-2-yl)-2-methyloxolan-2-yl]-7,7,12,16-tetramethylpentacyclo[9.7.0.0^1,^3.0^3,^8.0^1^2,^1^6]octadecan-6-yl]oxy}-5-{[(2S,3R,4R)-3,4-dihydroxy-4-(hydroxymethyl)oxolan-2-yl]oxy}-2-(hydroxymethyl)oxane-3,4-diol

Database IDs

• PubChem SID: 164261637
• PubChem CID: 16401434

CALCULATED PROPERTIES

• Acid pKa: 11.805882
• H Acceptors: 14
• H Donor: 9
• LogD (pH = 5.5): -0.4475416
• LogD (pH = 7.4): -0.44755843
• Log P: -0.4475414
• Molar Refractivity: 194.7995 cm^3
• Polarizability: 79.65742 Å^3
• Polar Surface Area: 228.22 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Genuine Natural Compounds