(2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9,10-bis[[(Z)-but-2-enoyl]oxy]-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid
PubChem CID: 44566565
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| Compound Synonyms | CHEMBL506346 |
|---|---|
| Topological Polar Surface Area | 407.0 |
| Hydrogen Bond Donor Count | 13.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 28.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9,10-bis[[(Z)-but-2-enoyl]oxy]-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 1.4 |
| Molecular Formula | C60H92O26 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGDOZMOACPQFJM-CZDKGTEJSA-N |
| Fcsp3 | 0.85 |
| Logs | -2.886 |
| Rotatable Bond Count | 17.0 |
| Logd | 1.229 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,6aR,6bS,8R,8aR,9R,10R,12aS,14aR,14bR)-9,10-bis[[(Z)-but-2-enoyl]oxy]-8-hydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-[(2S,3R,4S,5S)-4,5-dihydroxy-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyoxan-2-yl]oxy-3-hydroxy-5-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1228.59 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1228.59 |
| Hydrogen Bond Acceptor Count | 26.0 |
| Molecular Weight | 1229.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 29.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -7.240994000000008 |
| Inchi | InChI=1S/C60H92O26/c1-10-12-35(66)81-48-49(82-36(67)13-11-2)60(25-62)27(20-55(48,3)4)26-14-15-32-57(7)18-17-34(56(5,6)31(57)16-19-58(32,8)59(26,9)21-33(60)65)80-54-47(86-52-42(73)40(71)39(70)30(22-61)79-52)44(43(74)45(84-54)50(75)76)83-53-46(38(69)29(64)24-78-53)85-51-41(72)37(68)28(63)23-77-51/h10-14,27-34,37-49,51-54,61-65,68-74H,15-25H2,1-9H3,(H,75,76)/b12-10-,13-11-/t27-,28+,29-,30+,31?,32+,33+,34-,37-,38-,39-,40-,41+,42+,43-,44-,45-,46+,47+,48-,49-,51-,52-,53-,54+,57-,58+,59+,60-/m0/s1 |
| Smiles | C/C=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(CCC5[C@@]4(CC[C@@H](C5(C)C)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)O[C@H]8[C@@H]([C@H]([C@@H](CO8)O)O)O)O[C@H]9[C@@H]([C@H]([C@H]([C@H](O9)CO)O)O)O)C)C)C)O)CO)(C)C)OC(=O)/C=C\C |
| Nring | 9.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients