[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,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]oxymethyl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,12aR)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate
PubChem CID: 11968735
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 492.0 |
|---|---|
| Hydrogen Bond Donor Count | 18.0 |
| Heavy Atom Count | 96.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2680.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 35.0 |
| Iupac Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,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]oxymethyl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,12aR)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | -3.0 |
| Molecular Formula | C65H106O31 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YDVVSJJISXFULQ-XRWBHUTOSA-N |
| Fcsp3 | 0.953846153846154 |
| Logs | -2.846 |
| Rotatable Bond Count | 17.0 |
| Logd | 0.795 |
| Compound Name | [(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,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]oxymethyl]oxan-2-yl] (1S,2R,4aS,6aS,6bR,12aR)-10-[(2S,3R,4S,5S)-5-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-1,2,6a,6b,9,9,12a-heptamethyl-2,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydro-1H-picene-4a-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1382.67 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1382.67 |
| Hydrogen Bond Acceptor Count | 31.0 |
| Molecular Weight | 1383.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 39.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.424798400000011 |
| Inchi | InChI=1S/C65H106O31/c1-24-11-16-65(60(84)96-58-51(83)46(78)41(73)32(92-58)23-87-55-48(80)45(77)40(72)31(91-55)22-86-54-47(79)43(75)38(70)29(19-66)89-54)18-17-63(7)27(36(65)25(24)2)9-10-34-62(6)14-13-35(61(4,5)33(62)12-15-64(34,63)8)93-59-53(95-56-49(81)42(74)37(69)26(3)88-56)52(28(68)21-85-59)94-57-50(82)44(76)39(71)30(20-67)90-57/h9,24-26,28-59,66-83H,10-23H2,1-8H3/t24-,25+,26+,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+,59+,62+,63-,64-,65+/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2(CC[C@@]3(C(=CCC4[C@]3(CCC5[C@@]4(CCC(C5(C)C)O[C@H]6[C@@H]([C@H]([C@H](CO6)O)O[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O[C@H]8[C@@H]([C@@H]([C@@H]([C@@H](O8)C)O)O)O)C)C)C2[C@H]1C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO[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)O)O)O |
| Nring | 11.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ilex Paraguariensis (Plant) Rel Props:Source_db:cmaup_ingredients