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(3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one

PubChem CID: 162933477

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Topological Polar Surface Area 331.0
Hydrogen Bond Donor Count 11.0
Heavy Atom Count 75.0
Isotope Atom Count 0.0
Molecular Complexity 2070.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 29.0
Iupac Name (3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
Prediction Hob 0.0
Xlogp 0.3
Molecular Formula C54H88O21
Prediction Swissadme 0.0
Inchi Key IJWRDCGWZHZENT-DAAMWIHYSA-N
Fcsp3 0.925925925925926
Logs -2.496
Rotatable Bond Count 13.0
Logd 0.282
Compound Name (3R,5S,8S,9S,10S,13S,14R,17R)-17-[(2S)-2-hydroxy-6-methyl-4-oxohept-5-en-2-yl]-3-[(2R,3S,4R,5S,6S)-5-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-[(2S,3S,4R,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-6-[[(2R,3S,4S,5S,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxy-4,4,8,10,14-pentamethyl-1,2,3,5,6,7,9,11,13,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-one
Prediction Hob Swissadme 0.0
Exact Mass 1072.58
Formal Charge 0.0
Monoisotopic Mass 1072.58
Hydrogen Bond Acceptor Count 21.0
Molecular Weight 1073.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 29.0
Total Bond Stereocenter Count 0.0
Esol -5.806417400000004
Inchi InChI=1S/C54H88O21/c1-22(2)18-26(55)20-54(11,67)27-12-16-53(10)33(27)28(56)19-31-51(8)15-14-32(50(6,7)30(51)13-17-52(31,53)9)73-49-45(75-48-43(66)40(63)36(59)25(5)71-48)44(74-47-42(65)39(62)35(58)24(4)70-47)37(60)29(72-49)21-68-46-41(64)38(61)34(57)23(3)69-46/h18,23-25,27,29-49,57-67H,12-17,19-21H2,1-11H3/t23-,24-,25-,27-,29+,30-,31+,32-,33-,34-,35+,36+,37+,38+,39+,40-,41+,42-,43+,44-,45+,46-,47-,48+,49+,51-,52+,53-,54+/m1/s1
Smiles C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC[C@H]2[C@@H]([C@H]([C@@H]([C@@H](O2)O[C@@H]3CC[C@@]4([C@@H](C3(C)C)CC[C@]5([C@H]4CC(=O)[C@@H]6[C@]5(CC[C@H]6[C@](C)(CC(=O)C=C(C)C)O)C)C)C)O[C@H]7[C@H]([C@@H]([C@H]([C@H](O7)C)O)O)O)O[C@@H]8[C@@H]([C@H]([C@H]([C@H](O8)C)O)O)O)O)O)O)O
Nring 11.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Coleostephus Myconis (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Dahlia Pinnata (Plant) Rel Props:Source_db:cmaup_ingredients
  • 3. Outgoing r'ship FOUND_IN to/from Gynostemma Pentaphyllum (Plant) Rel Props:Source_db:cmaup_ingredients
  • 4. Outgoing r'ship FOUND_IN to/from Synotis Alata (Plant) Rel Props:Source_db:cmaup_ingredients
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