[(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate
PubChem CID: 122173237
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| Topological Polar Surface Area | 394.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 76.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.2 |
| Molecular Formula | C52H84O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HSRNUMSWFBXSND-GYWVATANSA-N |
| Fcsp3 | 0.9423076923076924 |
| Logs | -2.344 |
| Rotatable Bond Count | 12.0 |
| Logd | 0.882 |
| Compound Name | [(2S,3R,4S,5S)-3-[(2S,3R,4S,5R,6S)-3,4-dihydroxy-6-methyl-5-[(3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl] (5R,6aR,6aS,6bR,8aR,10R,11S,12aR,14bR)-5,11-dihydroxy-9,9-bis(hydroxymethyl)-2,2,6a,6b,12a-pentamethyl-10-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3,4,4a,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1092.54 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1092.54 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1093.2 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8414640000000073 |
| Inchi | InChI=1S/C52H84O24/c1-20-40(73-44-37(65)32(60)26(58)16-69-44)36(64)39(67)45(71-20)74-41-33(61)27(59)17-70-47(41)76-43(68)22-12-48(2,3)11-21-23-7-8-29-49(4)13-25(57)42(75-46-38(66)35(63)34(62)28(15-53)72-46)52(18-54,19-55)30(49)9-10-50(29,5)51(23,6)14-24(56)31(21)22/h7,20-22,24-42,44-47,53-67H,8-19H2,1-6H3/t20-,21-,22?,24+,25-,26+,27-,28+,29+,30+,31?,32-,33-,34+,35-,36-,37+,38+,39+,40-,41+,42-,44?,45-,46-,47-,49+,50+,51+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H](CO[C@H]2OC(=O)C3CC(C[C@@H]4C3[C@@H](C[C@@]5(C4=CC[C@H]6[C@]5(CC[C@@H]7[C@@]6(C[C@@H]([C@@H](C7(CO)CO)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)O)C)C)C)O)(C)C)O)O)O)O)OC9[C@@H]([C@H]([C@@H](CO9)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Platycodon Grandiflorus (Plant) Rel Props:Source_db:cmaup_ingredients