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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-hydroxy-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: 145964908

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Compound Synonyms CHEMBL4208715
Topological Polar Surface Area 205.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 75.0
Isotope Atom Count 0.0
Molecular Complexity 2060.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 26.0
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-hydroxy-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 5.3
Molecular Formula C56H88O19
Prediction Swissadme 0.0
Inchi Key YJJDTWKNVMPSDF-BPQMVOKTSA-N
Fcsp3 0.9107142857142856
Logs -5.551
Rotatable Bond Count 13.0
Logd 4.224
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-hydroxy-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 1064.59
Formal Charge 0.0
Monoisotopic Mass 1064.59
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 1065.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 26.0
Total Bond Stereocenter Count 0.0
Esol -8.9195662
Inchi InChI=1S/C56H88O19/c1-28-21-39(60-9)48(58)52(66-28)71-35-15-18-53(7)34(22-35)13-14-36-37(53)16-19-54(8)38(36)17-20-55(54,59)33(6)70-44-25-42-51(31(4)69-44)75-56(65-27-64-42)26-43(63-12)50(32(5)74-56)73-46-24-41(62-11)49(30(3)68-46)72-45-23-40(61-10)47(57)29(2)67-45/h13,21,28-33,35-38,40-47,49-52,57,59H,14-20,22-27H2,1-12H3/t28-,29-,30-,31-,32-,33+,35+,36-,37+,38+,40+,41+,42-,43-,44+,45+,46+,47-,49-,50-,51-,52+,53+,54+,55+,56-/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)OC)OC)OC)OCO7)O)C)C)OC
Nring 10.0
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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