Symplocososide M
PubChem CID: 16099385
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| Compound Synonyms | SYMPLOCOSOSIDE M, CHEMBL497707, 918300-70-6 |
|---|---|
| Topological Polar Surface Area | 374.0 |
| Hydrogen Bond Donor Count | 11.0 |
| Heavy Atom Count | 87.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2600.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 26.0 |
| Iupac Name | (2S,3S,4S,5R,6R)-6-[[(3S,4aR,6aR,6bS,7R,8S,8aR,9R,10R,12aS,14aR,14bR)-10-[(2E)-3,7-dimethylocta-2,6-dienoyl]oxy-7,8-dihydroxy-8a-(hydroxymethyl)-4,4,6a,6b,11,11,14b-heptamethyl-9-(2-methylpropanoyloxy)-1,2,3,4a,5,6,7,8,9,10,12,12a,14,14a-tetradecahydropicen-3-yl]oxy]-4-acetyloxy-3-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]oxy-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxane-2-carboxylic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.3 |
| Molecular Formula | C63H98O24 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XPBNJNXKQVWGAY-SUCVEKIBSA-N |
| Fcsp3 | 0.8412698412698413 |
| Logs | -3.662 |
| Rotatable Bond Count | 21.0 |
| Logd | 1.997 |
| Compound Name | Symplocososide M |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 1238.64 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 1238.64 |
| Hydrogen Bond Acceptor Count | 24.0 |
| Molecular Weight | 1239.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 26.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -9.452408600000005 |
| Inchi | InChI=1S/C63H98O24/c1-28(2)15-14-16-30(5)23-39(68)83-51-52(87-54(78)29(3)4)63(27-66)33(24-58(51,7)8)32-17-18-37-60(11)21-20-38(59(9,10)36(60)19-22-61(37,12)62(32,13)49(74)50(63)75)82-57-48(86-56-44(73)42(71)40(69)34(25-64)80-56)46(79-31(6)67)45(47(85-57)53(76)77)84-55-43(72)41(70)35(26-65)81-55/h15,17,23,29,33-38,40-52,55-57,64-66,69-75H,14,16,18-22,24-27H2,1-13H3,(H,76,77)/b30-23+/t33-,34+,35-,36-,37+,38-,40+,41-,42-,43+,44+,45-,46-,47-,48+,49-,50+,51-,52-,55-,56-,57+,60-,61+,62-,63-/m0/s1 |
| Smiles | CC(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](C5(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)C(=O)O)O[C@H]7[C@@H]([C@H]([C@@H](O7)CO)O)O)OC(=O)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO)O)O)O)C)C)C)O)O)CO)(C)C)OC(=O)/C=C(\C)/CCC=C(C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Symplocos Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all