Taccalonolide T
PubChem CID: 56658581
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| Compound Synonyms | TACCALONOLIDE T, ((1S,2R,3R,5R,7S,9S,10R,11S,12S,14S,15R,16S,17S,22S,23S,24R,25R)-3,14,25-triacetyloxy-5,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo(13.10.0.02,12.05,11.07,9.016,24.019,23)pentacos-18-en-10-yl) 3-methylbutanoate, [(1S,2R,3R,5R,7S,9S,10R,11S,12S,14S,15R,16S,17S,22S,23S,24R,25R)-3,14,25-triacetyloxy-5,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-10-yl] 3-methylbutanoate, CHEMBL1821843, SCHEMBL16273034 |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | [(1S,2R,3R,5R,7S,9S,10R,11S,12S,14S,15R,16S,17S,22S,23S,24R,25R)-3,14,25-triacetyloxy-5,22-dihydroxy-11,15,17,22,23-pentamethyl-4,21-dioxo-8,20-dioxaheptacyclo[13.10.0.02,12.05,11.07,9.016,24.019,23]pentacos-18-en-10-yl] 3-methylbutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.1 |
| Molecular Formula | C39H52O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | KZLSRGBNLVIVQO-PKZSBVJESA-N |
| Fcsp3 | 0.7948717948717948 |
| Logs | -4.369 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.904 |
| Compound Name | Taccalonolide T |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 744.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 744.336 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 744.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.769852200000001 |
| Inchi | InChI=1S/C39H52O14/c1-15(2)11-24(43)53-33-29-21(51-29)14-39(47)32(44)30(49-18(5)41)25-20(36(33,39)8)13-22(48-17(4)40)35(7)26-16(3)12-23-37(9,38(10,46)34(45)52-23)28(26)31(27(25)35)50-19(6)42/h12,15-16,20-22,25-31,33,46-47H,11,13-14H2,1-10H3/t16-,20+,21+,22+,25-,26+,27-,28+,29+,30-,31-,33+,35-,36+,37+,38-,39+/m1/s1 |
| Smiles | C[C@@H]1C=C2[C@@]([C@H]3[C@H]1[C@]4([C@H](C[C@H]5[C@H]([C@@H]4[C@H]3OC(=O)C)[C@H](C(=O)[C@@]6([C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)CC(C)C)C)O)OC(=O)C)OC(=O)C)C)([C@](C(=O)O2)(C)O)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Tacca Chantrieri (Plant) Rel Props:Source_db:cmaup_ingredients