(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid
PubChem CID: 162972469
Connections displayed (default: 10).
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| Topological Polar Surface Area | 455.0 |
|---|---|
| Hydrogen Bond Donor Count | 15.0 |
| Heavy Atom Count | 88.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 30.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | -0.6 |
| Molecular Formula | C60H94O28 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SILMXHKXFXVRML-SDCCRTCRSA-N |
| Fcsp3 | 0.9 |
| Logs | -2.766 |
| Rotatable Bond Count | 19.0 |
| Logd | 0.577 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,8aS,12aS,14aR,14bR)-8a-[(2S,3R,4S,5S,6R)-6-[[(3S)-4-carboxy-3-hydroxy-3-methylbutanoyl]oxymethyl]-3,4,5-trihydroxyoxan-2-yl]oxycarbonyl-4-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-5-[(2S,3R,4S,5R,6R)-4,5-dihydroxy-6-(hydroxymethyl)-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,4-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1262.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1262.59 |
| Hydrogen Bond Acceptor Count | 28.0 |
| Molecular Weight | 1263.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 30.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.072480800000001 |
| Inchi | InChI=1S/C60H94O28/c1-25-35(66)38(69)43(74)49(81-25)86-46-40(71)36(67)28(22-61)82-51(46)87-47-42(73)41(72)45(48(76)77)85-52(47)84-32-12-13-56(5)30(57(32,6)24-62)11-14-59(8)31(56)10-9-26-27-19-54(2,3)15-17-60(27,18-16-58(26,59)7)53(78)88-50-44(75)39(70)37(68)29(83-50)23-80-34(65)21-55(4,79)20-33(63)64/h9,25,27-32,35-47,49-52,61-62,66-75,79H,10-24H2,1-8H3,(H,63,64)(H,76,77)/t25-,27-,28+,29+,30+,31+,32-,35-,36-,37+,38+,39-,40-,41-,42-,43+,44+,45-,46+,47+,49-,50-,51-,52+,55-,56-,57+,58+,59+,60-/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@@H]2[C@H]([C@H]([C@H](O[C@H]2O[C@@H]3[C@H]([C@@H]([C@H](O[C@H]3O[C@H]4CC[C@]5([C@H]([C@@]4(C)CO)CC[C@@]6([C@@H]5CC=C7[C@]6(CC[C@@]8([C@H]7CC(CC8)(C)C)C(=O)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)COC(=O)C[C@](C)(CC(=O)O)O)O)O)O)C)C)C)C(=O)O)O)O)CO)O)O)O)O)O |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Codiaeum Variegatum (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Croton Cajucara (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Garcinia Lancilimba (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Madhuca Longifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Pilocarpus Goudotianus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Pinus Elliottii (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Rhizophora Mucronata (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Samanea Saman (Plant) Rel Props:Source_db:cmaup_ingredients