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

PubChem CID: 145975904

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Compound Synonyms CHEMBL4206365
Topological Polar Surface Area 268.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 91.0
Isotope Atom Count 0.0
Molecular Complexity 2460.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 33.0
Iupac Name [(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2'R,3'R,4R,4'R,5aR,6R,8S,9aR)-8-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-3-formyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',6-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
Prediction Hob 0.0
Xlogp 5.3
Molecular Formula C66H106O25
Prediction Swissadme 0.0
Inchi Key GNLDOCMWSOADHG-VTLIWMAGSA-N
Fcsp3 0.9393939393939394
Logs -4.164
Rotatable Bond Count 20.0
Logd 3.116
Compound Name [(2S,3R,4S,5S,6R)-2-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2R,3R,4S,6S)-6-[(2'R,3'R,4R,4'R,5aR,6R,8S,9aR)-8-[(1S)-1-[(3S,8R,9S,10R,13S,14S,17R)-3-formyloxy-17-hydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl]ethoxy]-4'-methoxy-2',6-dimethylspiro[6,8,9,9a-tetrahydro-5aH-pyrano[3,4-f][1,3,5]trioxepine-4,6'-oxane]-3'-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-4-methoxy-2-methyloxan-3-yl]oxy-5-hydroxy-4-methoxy-6-methyloxan-3-yl] acetate
Prediction Hob Swissadme 0.0
Exact Mass 1298.7
Formal Charge 0.0
Monoisotopic Mass 1298.7
Hydrogen Bond Acceptor Count 25.0
Molecular Weight 1299.5
Covalent Unit Count 1.0
Total Atom Stereocenter Count 33.0
Total Bond Stereocenter Count 0.0
Esol -9.891003799999996
Inchi InChI=1S/C66H106O25/c1-32-54(69)60(75-15)61(85-39(8)68)62(83-32)89-57-35(4)81-52(27-47(57)73-13)87-55-33(2)79-51(25-45(55)71-11)86-56-34(3)80-53(26-46(56)72-12)88-58-37(6)90-66(29-49(58)74-14)78-31-77-48-28-50(82-36(5)59(48)91-66)84-38(7)65(70)23-20-44-42-17-16-40-24-41(76-30-67)18-21-63(40,9)43(42)19-22-64(44,65)10/h16,30,32-38,41-62,69-70H,17-29,31H2,1-15H3/t32-,33-,34-,35-,36-,37-,38+,41+,42-,43+,44+,45+,46+,47+,48-,49-,50+,51+,52+,53+,54+,55-,56-,57-,58-,59-,60+,61-,62+,63+,64+,65+,66-/m1/s1
Smiles C[C@@H]1[C@@H]([C@@H]([C@H]([C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@@H]2OC)O[C@@H]3[C@H](O[C@H](C[C@@H]3OC)O[C@@H]4[C@H](O[C@H](C[C@@H]4OC)O[C@@H]5[C@H](O[C@@]6(C[C@H]5OC)OCO[C@@H]7C[C@@H](O[C@@H]([C@H]7O6)C)O[C@@H](C)[C@]8(CC[C@@H]9[C@@]8(CC[C@H]1[C@H]9CC=C2[C@@]1(CC[C@@H](C2)OC=O)C)C)O)C)C)C)C)OC(=O)C)OC)O
Nring 3.0
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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