[(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] acetate
PubChem CID: 6325033
Connections displayed (default: 10).
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| Topological Polar Surface Area | 198.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1290.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C30H40O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | AGYBTECNNNRMEG-FOPMMUTESA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -6.605 |
| Rotatable Bond Count | 11.0 |
| Logd | 6.292 |
| Compound Name | [(2R,3S,4R,5R,6S,8S,10R,11R,12R,15S)-3,4,6,11-tetraacetyloxy-2-hydroxy-5-(hydroxymethyl)-1,15-dimethyl-9-methylidene-14-oxo-16-oxatetracyclo[10.5.0.02,15.05,10]heptadecan-8-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 624.242 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 624.242 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 624.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4449432000000018 |
| Inchi | InChI=1S/C30H40O14/c1-13-20(40-14(2)32)10-22(41-15(3)33)29(11-31)23(13)24(42-16(4)34)19-9-21(37)28(8)30(38,27(19,7)12-39-28)26(44-18(6)36)25(29)43-17(5)35/h19-20,22-26,31,38H,1,9-12H2,2-8H3/t19-,20-,22-,23-,24+,25-,26-,27?,28+,29+,30-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]([C@@]2([C@@H](C1=C)[C@@H]([C@@H]3CC(=O)[C@@]4([C@@](C3(CO4)C)([C@H]([C@@H]2OC(=O)C)OC(=O)C)O)C)OC(=O)C)CO)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients