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(2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,5S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-6-methylhept-6-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol

PubChem CID: 163045576

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Topological Polar Surface Area 318.0
Hydrogen Bond Donor Count 13.0
Heavy Atom Count 67.0
Isotope Atom Count 0.0
Molecular Complexity 1720.0
Database Name cmaup_ingredients;pubchem
Defined Atom Stereocenter Count 27.0
Iupac Name (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,5S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-6-methylhept-6-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Prediction Hob 0.0
Xlogp 0.4
Molecular Formula C48H82O19
Prediction Swissadme 0.0
Inchi Key ZJHFRSIXTCRNKH-XWWVUDIPSA-N
Fcsp3 0.9583333333333334
Logs -2.666
Rotatable Bond Count 13.0
Logd 1.866
Compound Name (2R,3R,4R,5R,6S)-2-[[(2R,3S,4S,5R,6S)-6-[(2S,5S)-2-[(2R,3R,5R,8R,9R,10R,12R,13R,14R,17S)-2,12-dihydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-5-hydroxy-6-methylhept-6-en-2-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
Prediction Hob Swissadme 0.0
Exact Mass 962.545
Formal Charge 0.0
Monoisotopic Mass 962.545
Hydrogen Bond Acceptor Count 19.0
Molecular Weight 963.2
Covalent Unit Count 1.0
Total Atom Stereocenter Count 27.0
Total Bond Stereocenter Count 0.0
Esol -5.205623000000006
Inchi InChI=1S/C48H82O19/c1-20(2)23(50)11-15-48(9,67-43-39(61)36(58)33(55)27(65-43)19-62-41-37(59)34(56)31(53)21(3)63-41)22-10-13-47(8)30(22)24(51)16-29-45(6)17-25(52)40(44(4,5)28(45)12-14-46(29,47)7)66-42-38(60)35(57)32(54)26(18-49)64-42/h21-43,49-61H,1,10-19H2,2-9H3/t21-,22-,23-,24+,25+,26+,27+,28-,29+,30-,31-,32+,33+,34+,35-,36-,37+,38+,39+,40-,41+,42-,43-,45-,46+,47+,48-/m0/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@@](C)(CC[C@@H](C(=C)C)O)[C@H]3CC[C@@]4([C@@H]3[C@@H](C[C@H]5[C@]4(CC[C@@H]6[C@@]5(C[C@H]([C@@H](C6(C)C)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)C)C)O)C)O)O)O)O)O)O
Nring 7.0
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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