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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-hydroxy-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: 145963759

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Compound Synonyms CHEMBL4213656
Topological Polar Surface Area 178.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 65.0
Isotope Atom Count 0.0
Molecular Complexity 1780.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 22.0
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-hydroxy-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 4.9
Molecular Formula C49H76O16
Prediction Swissadme 0.0
Inchi Key XPMIXNMLYUXBFF-PEJPMNCGSA-N
Fcsp3 0.8979591836734694
Logs -5.309
Rotatable Bond Count 10.0
Logd 3.905
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-hydroxy-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 920.513
Formal Charge 0.0
Monoisotopic Mass 920.513
Hydrogen Bond Acceptor Count 16.0
Molecular Weight 921.1
Covalent Unit Count 1.0
Total Atom Stereocenter Count 22.0
Total Bond Stereocenter Count 0.0
Esol -7.9591122
Inchi InChI=1S/C49H76O16/c1-25-19-35(53-8)42(51)45(58-25)62-31-13-16-46(6)30(20-31)11-12-32-33(46)14-17-47(7)34(32)15-18-48(47,52)29(5)61-39-22-37-44(27(3)60-39)65-49(57-24-56-37)23-38(55-10)43(28(4)64-49)63-40-21-36(54-9)41(50)26(2)59-40/h11,19,25-29,31-34,36-41,43-45,50,52H,12-18,20-24H2,1-10H3/t25-,26-,27-,28-,29+,31+,32-,33+,34+,36+,37-,38-,39+,40+,41-,43-,44-,45+,46+,47+,48+,49-/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)OC)OC)OCO7)O)C)C)OC
Nring 9.0
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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