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[(3S,8S,9R,10R,12R,13S,14R,16R,17S)-16-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate

PubChem CID: 163004016

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Topological Polar Surface Area 287.0
Hydrogen Bond Donor Count 7.0
Heavy Atom Count 76.0
Isotope Atom Count 0.0
Molecular Complexity 2090.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 26.0
Iupac Name [(3S,8S,9R,10R,12R,13S,14R,16R,17S)-16-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Prediction Hob 0.0
Xlogp 2.4
Molecular Formula C55H88O21
Prediction Swissadme 0.0
Inchi Key WAELPKIBGVUSGO-LXPKYYMUSA-N
Fcsp3 0.8909090909090909
Logs -3.854
Rotatable Bond Count 17.0
Logd 2.05
Compound Name [(3S,8S,9R,10R,12R,13S,14R,16R,17S)-16-acetyl-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-5-[(2S,4R,5S,6R)-4-methoxy-6-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-6-methyloxan-2-yl]oxy-6-methyloxan-2-yl]oxy-10,13-dimethyl-2,3,4,7,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-12-yl] (E)-3,4-dimethylpent-2-enoate
Prediction Hob Swissadme 0.0
Exact Mass 1084.58
Formal Charge 0.0
Monoisotopic Mass 1084.58
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1085.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 1.0
Esol -6.9713856
Inchi InChI=1S/C55H88O21/c1-25(2)26(3)17-40(58)73-39-22-38-52(8)15-14-32(18-31(52)13-16-54(38,63)55(64)23-33(27(4)57)50(62)53(39,55)9)71-41-19-34(65-10)47(28(5)68-41)74-42-20-35(66-11)48(29(6)69-42)75-43-21-36(67-12)49(30(7)70-43)76-51-46(61)45(60)44(59)37(24-56)72-51/h13,17,25,28-30,32-39,41-51,56,59-64H,14-16,18-24H2,1-12H3/b26-17+/t28-,29-,30-,32+,33+,34-,35-,36-,37-,38-,39-,41+,42+,43+,44-,45+,46-,47+,48+,49+,50+,51+,52+,53-,54+,55-/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4C[C@H]([C@@]5([C@H]([C@@H](C[C@@]5([C@@]4(CC=C3C2)O)O)C(=O)C)O)C)OC(=O)/C=C(\C)/C(C)C)C)OC)O[C@H]6C[C@H]([C@H]([C@H](O6)C)O[C@H]7C[C@H]([C@H]([C@H](O7)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)OC)OC
Nring 8.0
Defined Bond Stereocenter Count 1.0

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