[(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] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate
PubChem CID: 101731087
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| Topological Polar Surface Area | 512.0 |
|---|---|
| Hydrogen Bond Donor Count | 19.0 |
| Heavy Atom Count | 97.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2740.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 39.0 |
| Iupac Name | [(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] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -4.4 |
| Molecular Formula | C65H106O32 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JLCCCJIGHPZGMX-LGKXIHMKSA-N |
| Fcsp3 | 0.953846153846154 |
| Logs | -2.5 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.843 |
| Compound Name | [(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] (1R,2R,4aS,6aR,6aS,6bR,8aR,10S,12aR,14bS)-10-[(2S,3S,4R,5R)-3-[(2S,3R,4R,5S,6S)-4-[(2S,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxy-6-methyloxan-2-yl]oxy-4,5-dihydroxyoxan-2-yl]oxy-1-hydroxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1398.67 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1398.67 |
| Hydrogen Bond Acceptor Count | 32.0 |
| Molecular Weight | 1399.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 39.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.63569220000001 |
| Inchi | InChI=1S/C65H106O32/c1-24-11-16-65(59(84)97-56-46(81)42(77)39(74)31(92-56)23-87-53-44(79)40(75)37(72)28(19-66)89-53)18-17-62(6)26(52(65)64(24,8)85)9-10-33-61(5)14-13-34(60(3,4)32(61)12-15-63(33,62)7)93-58-51(36(71)27(69)22-86-58)96-57-48(83)50(35(70)25(2)88-57)95-55-47(82)43(78)49(30(21-68)91-55)94-54-45(80)41(76)38(73)29(20-67)90-54/h9,24-25,27-58,66-83,85H,10-23H2,1-8H3/t24-,25+,27-,28-,29-,30-,31-,32+,33-,34+,35+,36-,37-,38-,39-,40+,41+,42+,43-,44-,45-,46-,47-,48-,49-,50-,51+,52-,53-,54+,55+,56+,57+,58+,61+,62-,63-,64-,65+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H](C5(C)C)O[C@H]6[C@H]([C@@H]([C@@H](CO6)O)O)O[C@H]7[C@@H]([C@@H]([C@H]([C@@H](O7)C)O)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)[C@@H]2[C@]1(C)O)C)C(=O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Scabiosa Tschiliensis (Plant) Rel Props:Source_db:cmaup_ingredients