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(6S)-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-1-en-3-one

PubChem CID: 101704407

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Compound Synonyms Notoginsenoside B, DTXSID701316354, 193895-26-0
Topological Polar Surface Area 394.0
Hydrogen Bond Donor Count 15.0
Heavy Atom Count 78.0
Isotope Atom Count 0.0
Molecular Complexity 2070.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 30.0
Iupac Name (6S)-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-1-en-3-one
Prediction Hob 0.0
Xlogp -1.1
Molecular Formula C54H90O24
Prediction Swissadme 0.0
Inchi Key TXQLFMCRDJSJDN-YKBNHCIXSA-N
Fcsp3 0.9444444444444444
Logs -2.545
Rotatable Bond Count 17.0
Logd 1.816
Compound Name (6S)-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-3-[(2R,3R,4S,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methyl-6-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyhept-1-en-3-one
Prediction Hob Swissadme 0.0
Exact Mass 1122.58
Formal Charge 0.0
Monoisotopic Mass 1122.58
Hydrogen Bond Acceptor Count 24.0
Molecular Weight 1123.3
Covalent Unit Count 1.0
Total Atom Stereocenter Count 30.0
Total Bond Stereocenter Count 0.0
Esol -5.008298000000008
Inchi InChI=1S/C54H90O24/c1-22(2)24(58)10-16-54(8,78-48-44(70)40(66)37(63)29(75-48)21-71-46-42(68)38(64)34(60)26(18-55)72-46)23-9-14-53(7)33(23)25(59)17-31-51(5)13-12-32(50(3,4)30(51)11-15-52(31,53)6)76-49-45(41(67)36(62)28(20-57)74-49)77-47-43(69)39(65)35(61)27(19-56)73-47/h23,25-49,55-57,59-70H,1,9-21H2,2-8H3/t23-,25+,26+,27+,28+,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-/m0/s1
Smiles CC(=C)C(=O)CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C)C)O)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)O)O
Nring 8.0
Defined Bond Stereocenter Count 0.0

  • 1. Outgoing r'ship FOUND_IN to/from Panax Notoginseng (Plant) Rel Props:Source_db:cmaup_ingredients
  • 2. Outgoing r'ship FOUND_IN to/from Panax Pseudo (Plant) Rel Props:Reference:
  • 3. Outgoing r'ship FOUND_IN to/from Panax Pseudo-Ginseng (Plant) Rel Props:Source_db:cmaup_ingredients
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