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(2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,4'R,5'R,5aR,6R,6'R,8S,9aR)-5'-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6,6'-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]-8-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one

PubChem CID: 132967492

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Compound Synonyms CHEMBL4203480
Topological Polar Surface Area 292.0
Hydrogen Bond Donor Count 4.0
Heavy Atom Count 95.0
Isotope Atom Count 0.0
Molecular Complexity 2650.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 35.0
Iupac Name (2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,4'R,5'R,5aR,6R,6'R,8S,9aR)-5'-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6,6'-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]-8-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
Prediction Hob 0.0
Xlogp 4.6
Molecular Formula C69H110O26
Prediction Swissadme 0.0
Inchi Key ZNQVDNYGPSXRAP-WYQXTEGQSA-N
Fcsp3 0.927536231884058
Logs -5.207
Rotatable Bond Count 18.0
Logd 4.144
Compound Name (2R,6R)-6-[[(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-[(4R,4'R,5'R,5aR,6R,6'R,8S,9aR)-5'-[(2S,4S,5R,6R)-5-[(2S,4R,5S,6R)-5-[(2S,4S,5R,6R)-5-[(2S,3R,4S,5S,6R)-3,5-dihydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-hydroxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6,6'-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,2'-oxane]-8-yl]oxyethyl]-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4-methoxy-2-methyl-2H-pyran-5-one
Prediction Hob Swissadme 0.0
Exact Mass 1354.73
Formal Charge 0.0
Monoisotopic Mass 1354.73
Hydrogen Bond Acceptor Count 26.0
Molecular Weight 1355.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 35.0
Total Bond Stereocenter Count 0.0
Esol -9.961100599999996
Inchi InChI=1S/C69H110O26/c1-32-24-46(75-11)56(72)64(82-32)89-41-18-21-66(9)40(25-41)16-17-42-43(66)19-22-67(10)44(42)20-23-68(67,74)39(8)88-52-29-49-62(37(6)86-52)95-69(81-31-80-49)30-50(78-14)61(38(7)94-69)92-54-27-47(76-12)59(35(4)84-54)91-51-26-45(70)58(34(3)83-51)90-53-28-48(77-13)60(36(5)85-53)93-65-57(73)63(79-15)55(71)33(2)87-65/h16,24,32-39,41-45,47-55,57-65,70-71,73-74H,17-23,25-31H2,1-15H3/t32-,33-,34-,35-,36-,37-,38-,39+,41+,42-,43+,44+,45-,47+,48+,49-,50-,51+,52+,53+,54+,55+,57-,58-,59-,60-,61-,62-,63+,64+,65+,66+,67+,68+,69-/m1/s1
Smiles C[C@@H]1C=C(C(=O)[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@]5([C@H]([C@@H]4CC=C3C2)CC[C@@]5([C@H](C)O[C@H]6C[C@@H]7[C@@H]([C@H](O6)C)O[C@]8(C[C@H]([C@@H]([C@H](O8)C)O[C@H]9C[C@@H]([C@@H]([C@H](O9)C)O[C@H]1C[C@H]([C@@H]([C@H](O1)C)O[C@H]1C[C@@H]([C@@H]([C@H](O1)C)O[C@H]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)OC)O)OC)O)OC)OC)OCO7)O)C)C)OC
Nring 12.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Periploca Sepium (Plant) Rel Props:Source_db:cmaup_ingredients
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