(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-7-(3-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid
PubChem CID: 145992530
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| Compound Synonyms | CHEMBL4288481 |
|---|---|
| Topological Polar Surface Area | 368.0 |
| Hydrogen Bond Donor Count | 12.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2270.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-7-(3-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.3 |
| Molecular Formula | C57H92O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XLTQYKSVYAFDFK-MATFZZJSSA-N |
| Fcsp3 | 0.912280701754386 |
| Logs | -3.572 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.532 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-8,10-dihydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-7-(3-methylbutanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-3,5-dihydroxy-4-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxan-2-yl]oxy-3,5-dihydroxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1144.6 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1144.6 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1145.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 28.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.255508000000006 |
| Inchi | InChI=1S/C57H92O23/c1-12-25(4)48(72)80-46-43(68)52(6,7)20-28-27-13-14-31-53(8)17-16-32(54(9,22-58)30(53)15-18-55(31,10)56(27,11)45(44(69)57(28,46)23-59)76-33(61)19-24(2)3)75-51-39(67)41(37(65)42(79-51)47(70)71)78-49-38(66)40(29(60)21-73-49)77-50-36(64)35(63)34(62)26(5)74-50/h13,24-26,28-32,34-46,49-51,58-60,62-69H,12,14-23H2,1-11H3,(H,70,71)/t25?,26-,28-,29-,30+,31+,32-,34-,35+,36+,37-,38+,39+,40-,41-,42-,43-,44+,45-,46-,49-,50-,51+,53-,54-,55+,56-,57-/m0/s1 |
| Smiles | CCC(C)C(=O)O[C@H]1[C@@H](C(C[C@@H]2[C@]1([C@@H]([C@@H]([C@@]3(C2=CC[C@H]4[C@]3(CC[C@@H]5[C@@]4(CC[C@@H]([C@@]5(C)CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O)O[C@H]7[C@@H]([C@H]([C@H](CO7)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O)O)C)C)C)OC(=O)CC(C)C)O)CO)(C)C)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients