(2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-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: 145988727
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| Compound Synonyms | CHEMBL4291899 |
|---|---|
| Topological Polar Surface Area | 365.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 80.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 27.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-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 |
| Nih Violation | True |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Is Pains | False |
| Molecular Formula | C57H88O23 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ANEQTZXFMNTOMQ-VLXYEAEASA-N |
| Fcsp3 | 0.8596491228070176 |
| Rotatable Bond Count | 16.0 |
| Compound Name | (2S,3S,4S,5R,6R)-6-[[(3S,4S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-4-formyl-7,8-dihydroxy-8a-(hydroxymethyl)-4,6a,6b,11,11,14b-hexamethyl-9-(3-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 | 1140.57 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 1140.57 |
| Hydrogen Bond Acceptor Count | 23.0 |
| Molecular Weight | 1141.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 27.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -7.082309600000005 |
| Inchi | InChI=1S/C57H88O23/c1-12-25(4)48(72)80-45-46(76-33(61)19-24(2)3)57(23-59)28(20-52(45,6)7)27-13-14-31-53(8)17-16-32(54(9,22-58)30(53)15-18-55(31,10)56(27,11)43(68)44(57)69)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/h12-13,22,24,26,28-32,34-46,49-51,59-60,62-69H,14-21,23H2,1-11H3,(H,70,71)/b25-12-/t26-,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 | C/C=C(/C)\C(=O)O[C@H]1[C@@H]([C@]2([C@@H](CC1(C)C)C3=CC[C@@H]4[C@]5(CC[C@@H]([C@@]([C@@H]5CC[C@]4([C@@]3([C@H]([C@H]2O)O)C)C)(C)C=O)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)CO)OC(=O)CC(C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Camellia Japonica (Plant) Rel Props:Source_db:cmaup_ingredients