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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,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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: 132967496

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Compound Synonyms CHEMBL4211251
Topological Polar Surface Area 261.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 95.0
Isotope Atom Count 0.0
Molecular Complexity 2640.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 34.0
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,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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 6.1
Molecular Formula C70H112O25
Prediction Swissadme 0.0
Inchi Key JINDUDXZRHBWJD-SOKWJANOSA-N
Fcsp3 0.9285714285714286
Logs -5.971
Rotatable Bond Count 19.0
Logd 4.685
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,4S,5R,6R)-5-[(2S,4S,5R,6R)-5-[(2S,4R,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-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 1352.75
Formal Charge 0.0
Monoisotopic Mass 1352.75
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1353.6
Covalent Unit Count 1.0
Total Atom Stereocenter Count 34.0
Total Bond Stereocenter Count 0.0
Esol -10.834174199999998
Inchi InChI=1S/C70H112O25/c1-34-25-47(74-11)60(72)66(82-34)89-43-19-22-67(9)42(26-43)17-18-44-45(67)20-23-68(10)46(44)21-24-69(68,73)41(8)88-54-31-52-65(39(6)87-54)95-70(81-33-80-52)32-53(79-16)64(40(7)94-70)93-58-30-51(78-15)63(38(5)86-58)92-57-29-50(77-14)62(37(4)85-57)91-56-28-49(76-13)61(36(3)84-56)90-55-27-48(75-12)59(71)35(2)83-55/h17,25,34-41,43-46,48-59,61-66,71,73H,18-24,26-33H2,1-16H3/t34-,35-,36-,37-,38-,39-,40-,41+,43+,44-,45+,46+,48-,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,59-,61-,62-,63-,64-,65-,66+,67+,68+,69+,70-/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]1C[C@H]([C@@H]([C@H](O1)C)O)OC)OC)OC)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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