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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-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6,6'-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: 132967497

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Compound Synonyms CHEMBL4204386
Topological Polar Surface Area 233.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 85.0
Isotope Atom Count 0.0
Molecular Complexity 2340.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
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-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6,6'-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 5.7
Molecular Formula C63H100O22
Prediction Swissadme 0.0
Inchi Key UXMSLOACAZQCQL-RTNBXABXSA-N
Fcsp3 0.9206349206349206
Logs -5.76
Rotatable Bond Count 16.0
Logd 4.482
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-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-4'-methoxy-6,6'-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 1208.67
Formal Charge 0.0
Monoisotopic Mass 1208.67
Hydrogen Bond Acceptor Count 22.0
Molecular Weight 1209.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -9.880020199999997
Inchi InChI=1S/C63H100O22/c1-31-23-43(67-10)54(65)59(74-31)80-39-17-20-60(8)38(24-39)15-16-40-41(60)18-21-61(9)42(40)19-22-62(61,66)37(7)79-49-28-47-58(35(5)78-49)85-63(73-30-72-47)29-48(71-14)57(36(6)84-63)83-52-27-46(70-13)56(34(4)77-52)82-51-26-45(69-12)55(33(3)76-51)81-50-25-44(68-11)53(64)32(2)75-50/h15,23,31-37,39-42,44-53,55-59,64,66H,16-22,24-30H2,1-14H3/t31-,32-,33-,34-,35-,36-,37+,39+,40-,41+,42+,44+,45+,46+,47-,48-,49+,50+,51+,52+,53-,55-,56-,57-,58-,59+,60+,61+,62+,63-/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)OC)OC)OC)OC)OCO7)O)C)C)OC
Nring 11.0
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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