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

• ChemBase ID: 119250
• Molecular Formular: C41H64O14
• Molecular Mass: 780.93846
• Monoisotopic Mass: 780.42960673
• SMILES: [C@@]12([C@@]([C@@H](C3=CC(=O)OC3)CC2)([C@@H](CC2[C@@]3(C(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@H]([C@H](C4)O)O)C)C)C)CC3)CC[C@@H]12)C)O)C)O
• Canonical SMILES: O=C1OCC(=C1)[C@H]1CC[C@]2([C@]1(C)[C@H](O)CC1[C@H]2CCC2[C@]1(C)CC[C@@H](C2)O[C@H]1C[C@H](O)C([C@H](O1)C)OC1C[C@H](O)C([C@H](O1)C)OC1C[C@H](O)[C@@H]([C@H](O1)C)O)O
• InChI: InChI=1S/C41H64O14/c1-19-36(47)28(42)15-34(50-19)54-38-21(3)52-35(17-30(38)44)55-37-20(2)51-33(16-29(37)43)53-24-8-10-39(4)23(13-24)6-7-26-27(39)14-31(45)40(5)25(9-11-41(26,40)48)22-12-32(46)49-18-22/h12,19-21,23-31,33-38,42-45,47-48H,6-11,13-18H2,1-5H3/t19-,20-,21-,23?,24+,25-,26-,27?,28+,29+,30+,31-,33+,34?,35?,36-,37?,38?,39+,40+,41+/m1/s1
• InChIKey: LTMHDMANZUZIPE-BWKYHGJQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(2S,5S,10R,11S,14R,15S,16R)-5-{[(2R,4S,6R)-5-{[(4S,6R)-5-{[(4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-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,10R,11S,14R,15S,16R)-5-{[(2R,4S,6R)-5-{[(4S,6R)-5-{[(4S,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-4-hydroxy-6-methyloxan-2-yl]oxy}-11,16-dihydroxy-2,15-dimethyltetracyclo[8.7.0.0^2,^7.0^1^1,^1^5]heptadecan-14-yl]-5H-furan-2-one
• Synonyms: 4-((3S,8R,10S,12R,13S,14S,17R)-3-(((2R,4S,6R)-5-(((4S,6R)-5-(((4S,5S,6R)-4,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-4-hydroxy-6-methyltetrahydr o-2H-pyran-2-yl)oxy)-12,14-dihydroxy-10,13-dimethylhexa decahydro-1H-cyclopenta[a]phenanthren-17-yl)furan-2(5H)-one

Database IDs

• PubChem SID: 162107522
• PubChem CID: 16394506

CALCULATED PROPERTIES

• Acid pKa: 7.151116
• H Acceptors: 13
• H Donor: 6
• LogD (pH = 5.5): 2.3571007
• LogD (pH = 7.4): 1.9245013
• Log P: 2.3666806
• Molar Refractivity: 193.2328 cm^3
• Polarizability: 79.00782 Å^3
• Polar Surface Area: 203.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false