4-[(2S,5S,7S,10R,11S,14R,15S,16R)-11,16-dihydroxy-5-{[(2R,4S,6R)-4-hydroxy-5-{[(4S,6R)-4-hydroxy-5-{[(4S,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.02,7.011,15]heptadecan-14-yl]-2,5-dihydrofuran-2-one

• ChemBase ID: 205252
• Molecular Formular: C47H74O19
• Molecular Mass: 943.07906
• Monoisotopic Mass: 942.48243015
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)([C@@H](CC2[C@@]3([C@H](C[C@@H](O[C@@H]4O[C@@H](C([C@H](C4)O)OC4O[C@@H](C([C@H](C4)O)OC4O[C@@H](C(O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)[C@H](C4)O)C)C)C)CC3)CC[C@@H]12)C)O)C)O
• Canonical SMILES: OC[C@H]1O[C@@H](OC2[C@@H](O)CC(O[C@@H]2C)OC2[C@@H](O)CC(O[C@@H]2C)OC2[C@@H](O)C[C@@H](O[C@@H]2C)O[C@H]2CC[C@]3([C@H](C2)CC[C@@H]2C3C[C@@H](O)[C@]3([C@]2(O)CC[C@@H]3C2=CC(=O)OC2)C)C)[C@@H]([C@H]([C@@H]1O)O)O
• InChI: InChI=1S/C47H74O19/c1-20-41(64-36-16-30(50)42(21(2)60-36)65-37-17-31(51)43(22(3)61-37)66-44-40(56)39(55)38(54)32(18-48)63-44)29(49)15-35(59-20)62-25-8-10-45(4)24(13-25)6-7-27-28(45)14-33(52)46(5)26(9-11-47(27,46)57)23-12-34(53)58-19-23/h12,20-22,24-33,35-44,48-52,54-57H,6-11,13-19H2,1-5H3/t20-,21-,22-,24+,25+,26-,27-,28?,29+,30+,31+,32-,33-,35+,36?,37?,38-,39+,40-,41?,42?,43?,44+,45+,46+,47+/m1/s1
• InChIKey: OBATZBGFDSVCJD-ZUIMXFRMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,5S,7S,10R,11S,14R,15S,16R)-11,16-dihydroxy-5-{[(2R,4S,6R)-4-hydroxy-5-{[(4S,6R)-4-hydroxy-5-{[(4S,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-2,5-dihydrofuran-2-one
• IUPAC Traditional name: 4-[(2S,5S,7S,10R,11S,14R,15S,16R)-11,16-dihydroxy-5-{[(2R,4S,6R)-4-hydroxy-5-{[(4S,6R)-4-hydroxy-5-{[(4S,6R)-4-hydroxy-6-methyl-5-{[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy}oxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-6-methyloxan-2-yl]oxy}-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one

Database IDs

• PubChem SID: 164261162
• PubChem CID: 16401324

CALCULATED PROPERTIES

• Acid pKa: 7.1511126
• H Acceptors: 18
• H Donor: 9
• LogD (pH = 5.5): 0.5862651
• LogD (pH = 7.4): 0.15365963
• Log P: 0.59584504
• Molar Refractivity: 225.6461 cm^3
• Polarizability: 92.749565 Å^3
• Polar Surface Area: 282.21 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Racemic
• Classification: Genuine Natural Compounds