(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-[(Z)-2-methylbut-2-enoyl]oxy-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: 145980741
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| Compound Synonyms | CHEMBL4279246 |
|---|---|
| Topological Polar Surface Area | 348.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 79.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-[(Z)-2-methylbut-2-enoyl]oxy-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 | 3.2 |
| Molecular Formula | C57H90O22 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VRQZCSUXLSROEU-GLZBUQBYSA-N |
| Fcsp3 | 0.8771929824561403 |
| Logs | -3.435 |
| Rotatable Bond Count | 16.0 |
| Logd | 1.45 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(2-methylbutanoyloxy)-10-[(Z)-2-methylbut-2-enoyl]oxy-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 | 1126.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1126.59 |
| Hydrogen Bond Acceptor Count | 22.0 |
| Molecular Weight | 1127.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.783115000000005 |
| Inchi | InChI=1S/C57H90O22/c1-12-25(3)47(70)78-44-45(79-48(71)26(4)13-2)57(24-59)29(20-52(44,6)7)28-14-15-32-53(8)18-17-34(54(9,23-58)31(53)16-19-55(32,10)56(28,11)21-33(57)61)74-51-40(67)42(38(65)43(77-51)46(68)69)76-49-39(66)41(30(60)22-72-49)75-50-37(64)36(63)35(62)27(5)73-50/h12,14,26-27,29-45,49-51,58-67H,13,15-24H2,1-11H3,(H,68,69)/b25-12-/t26?,27-,29-,30-,31+,32+,33+,34-,35-,36+,37+,38-,39+,40+,41-,42-,43-,44-,45-,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[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)O)CO)(C)C)OC(=O)/C(=C\C)/C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients