[(1S,2R,3R,7S,9S,10R,11S,12S,14S,15R,16S,17S,22S,23S,24S,25R)-3,10,25-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-14-yl] acetate
PubChem CID: 101259327
Connections displayed (default: 10).
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| Topological Polar Surface Area | 202.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1640.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,2R,3R,7S,9S,10R,11S,12S,14S,15R,16S,17S,22S,23S,24S,25R)-3,10,25-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-14-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C36H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZRWWYVUAXZPRPW-OVBWWQGESA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -4.232 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.986 |
| Compound Name | [(1S,2R,3R,7S,9S,10R,11S,12S,14S,15R,16S,17S,22S,23S,24S,25R)-3,10,25-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-14-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 702.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 702.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 702.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.840850000000001 |
| Inchi | InChI=1S/C36H46O14/c1-13-10-21-34(8,35(9,43)31(42)50-21)25-23(13)32(6)20(45-14(2)37)11-18-22(24(32)28(25)47-16(4)39)27(46-15(3)38)29(41)36(44)12-19-26(49-19)30(33(18,36)7)48-17(5)40/h10,13,18-20,22-28,30,43-44H,11-12H2,1-9H3/t13-,18+,19+,20+,22-,23+,24-,25-,26+,27-,28-,30+,32-,33+,34+,35-,36?/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)C6([C@@]5([C@H]([C@@H]7[C@H](C6)O7)OC(=O)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