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[(3S,8S,10R,12R,13S,14R,17S)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-hydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-10-methyl-13-(2-oxopropyl)-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: 6325013

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Topological Polar Surface Area 298.0
Hydrogen Bond Donor Count 8.0
Heavy Atom Count 75.0
Isotope Atom Count 0.0
Molecular Complexity 2060.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 24.0
Iupac Name [(3S,8S,10R,12R,13S,14R,17S)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-hydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-10-methyl-13-(2-oxopropyl)-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 1.1
Molecular Formula C54H86O21
Prediction Swissadme 0.0
Inchi Key JRIPUPVHPOQZFJ-FSMJWGKMSA-N
Fcsp3 0.8888888888888888
Logs -3.684
Rotatable Bond Count 17.0
Logd 1.233
Compound Name [(3S,8S,10R,12R,13S,14R,17S)-8,14,17-trihydroxy-3-[(2R,4R,5S,6R)-5-[(2S,4R,5R,6R)-4-hydroxy-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-4-methoxy-6-methyloxan-2-yl]oxy-10-methyl-13-(2-oxopropyl)-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 1070.57
Formal Charge 0.0
Monoisotopic Mass 1070.57
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1071.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 25.0
Total Bond Stereocenter Count 1.0
Esol -6.059118200000001
Inchi InChI=1S/C54H86O21/c1-25(2)26(3)17-40(59)72-39-22-37-51(8)14-12-32(18-31(51)11-15-53(37,63)54(64)16-13-38(58)52(39,54)23-27(4)56)70-42-20-34(65-9)48(29(6)68-42)74-41-19-33(57)47(28(5)67-41)73-43-21-35(66-10)49(30(7)69-43)75-50-46(62)45(61)44(60)36(24-55)71-50/h11,17,25,28-30,32-39,41-50,55,57-58,60-64H,12-16,18-24H2,1-10H3/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-/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H](C[C@@H](O1)O[C@H]2[C@H](O[C@H](C[C@H]2OC)O[C@H]3CC[C@@]4(C5C[C@H]([C@@]6([C@H](CC[C@@]6([C@@]5(CC=C4C3)O)O)O)CC(=O)C)OC(=O)/C=C(\C)/C(C)C)C)C)O)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
Nring 8.0
Defined Bond Stereocenter Count 1.0

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