Sarcandrolide D
PubChem CID: 44627383
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| Compound Synonyms | Sarcandrolide D, 1207185-03-2, [(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-5-(acetyloxymethyl)-9,16,21,22-tetrahydroxy-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl (E)-2-methylbut-2-enoate, ((2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-5-(acetyloxymethyl)-9,16,21,22-tetrahydroxy-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo(14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26)heptacosa-1(27),5,25-trien-9-yl)methyl (E)-2-methylbut-2-enoate, CHEMBL1077074, AKOS032949037 |
|---|---|
| Topological Polar Surface Area | 186.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(2R,8R,9S,10S,12R,13S,14S,16S,17S,19R,20S,21R,22S)-5-(acetyloxymethyl)-9,16,21,22-tetrahydroxy-13,20,25-trimethyl-4,24-dioxo-3,23-dioxanonacyclo[14.10.1.02,6.02,14.08,13.010,12.017,19.020,27.022,26]heptacosa-1(27),5,25-trien-9-yl]methyl (E)-2-methylbut-2-enoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.4 |
| Is Pains | False |
| Molecular Formula | C37H42O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYTGVSJFROTUKO-FFTXOPGASA-N |
| Fcsp3 | 0.6756756756756757 |
| Rotatable Bond Count | 7.0 |
| Compound Name | Sarcandrolide D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 678.268 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 678.268 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 678.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.302632200000003 |
| Inchi | InChI=1S/C37H42O12/c1-7-14(2)28(39)47-13-35(44)22-8-19(22)32(5)23(35)10-18-17(12-46-16(4)38)30(41)48-36(18)24(32)11-34(43)21-9-20(21)33(6)27(34)26(36)25-15(3)29(40)49-37(25,45)31(33)42/h7,19-24,31,42-45H,8-13H2,1-6H3/b14-7+/t19-,20-,21+,22+,23-,24+,31-,32+,33+,34+,35+,36+,37+/m1/s1 |
| Smiles | C/C=C(\C)/C(=O)OC[C@@]1([C@H]2C[C@H]2[C@]3([C@H]1CC4=C(C(=O)O[C@]45[C@H]3C[C@@]6([C@H]7C[C@H]7[C@]8(C6=C5C9=C(C(=O)O[C@@]9([C@@H]8O)O)C)C)O)COC(=O)C)C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chloranthus Fortunei (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chloranthus Serratus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Sarcandra Glabra (Plant) Rel Props:Source_db:cmaup_ingredients