(2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-7-(3-methylbutanoyloxy)-9,10-bis[[(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: 145983208
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| Compound Synonyms | CHEMBL4277170 |
|---|---|
| Topological Polar Surface Area | 374.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 86.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2590.0 |
| 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-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-7-(3-methylbutanoyloxy)-9,10-bis[[(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 | 3.9 |
| Molecular Formula | C62H96O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SVADXZLEMLSJMZ-VLHXVOTPSA-N |
| Fcsp3 | 0.8387096774193549 |
| Logs | -3.561 |
| Rotatable Bond Count | 19.0 |
| Logd | 1.834 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4R,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-8-hydroxy-4,8a-bis(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-7-(3-methylbutanoyloxy)-9,10-bis[[(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 | 1224.63 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1224.63 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1225.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -8.609141200000003 |
| Inchi | InChI=1S/C62H96O24/c1-14-28(5)52(76)85-49-50(86-53(77)29(6)15-2)62(26-64)32(23-57(49,8)9)31-16-17-35-58(10)20-19-36(59(11,25-63)34(58)18-21-60(35,12)61(31,13)48(47(62)73)81-37(66)22-27(3)4)80-56-43(72)45(41(70)46(84-56)51(74)75)83-54-42(71)44(33(65)24-78-54)82-55-40(69)39(68)38(67)30(7)79-55/h14-16,27,30,32-36,38-50,54-56,63-65,67-73H,17-26H2,1-13H3,(H,74,75)/b28-14-,29-15-/t30-,32-,33-,34+,35+,36-,38-,39+,40+,41-,42+,43+,44-,45-,46-,47+,48-,49-,50-,54-,55-,56+,58-,59-,60+,61-,62-/m0/s1 |
| Smiles | C/C=C(/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)OC(=O)/C(=C\C)/C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients