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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)-17-hydroxy-3-[[(2R,6R)-4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl]oxy]-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: 132967490

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Compound Synonyms CHEMBL4213119
Topological Polar Surface Area 287.0
Hydrogen Bond Donor Count 2.0
Heavy Atom Count 99.0
Isotope Atom Count 0.0
Molecular Complexity 2800.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 35.0
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)-17-hydroxy-3-[[(2R,6R)-4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl]oxy]-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 5.7
Molecular Formula C72H114O27
Prediction Swissadme 0.0
Inchi Key SRHLMPMVONOECX-PSZRWYKPSA-N
Fcsp3 0.9166666666666666
Logs -5.649
Rotatable Bond Count 21.0
Logd 4.538
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)-17-hydroxy-3-[[(2R,6R)-4-methoxy-2-methyl-5-oxo-2H-pyran-6-yl]oxy]-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 1410.75
Formal Charge 0.0
Monoisotopic Mass 1410.75
Hydrogen Bond Acceptor Count 27.0
Molecular Weight 1411.7
Covalent Unit Count 1.0
Total Atom Stereocenter Count 35.0
Total Bond Stereocenter Count 0.0
Esol -10.809997399999997
Inchi InChI=1S/C72H114O27/c1-34-26-48(77-12)59(75)67(85-34)93-44-20-23-69(10)43(27-44)18-19-45-46(69)21-24-70(11)47(45)22-25-71(70,76)41(8)91-54-31-52-64(39(6)89-54)99-72(84-33-83-52)32-53(81-16)63(40(7)98-72)96-57-29-50(79-14)61(37(4)87-57)94-55-28-49(78-13)60(36(3)86-55)95-56-30-51(80-15)62(38(5)88-56)97-68-66(92-42(9)73)65(82-17)58(74)35(2)90-68/h18,26,34-41,44-47,49-58,60-68,74,76H,19-25,27-33H2,1-17H3/t34-,35-,36-,37-,38-,39-,40-,41+,44+,45-,46+,47+,49+,50+,51+,52-,53-,54+,55+,56+,57+,58+,60-,61-,62-,63-,64-,65+,66-,67+,68+,69+,70+,71+,72-/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]1[C@@H]([C@H]([C@H]([C@H](O1)C)O)OC)OC(=O)C)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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