[(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,9,10,13-tetraacetyloxy-7-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate
PubChem CID: 101059773
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| Topological Polar Surface Area | 172.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1140.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,9,10,13-tetraacetyloxy-7-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.2 |
| Molecular Formula | C30H44O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HQFPFWBMIXOLAN-BHGIAHESSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -3.971 |
| Rotatable Bond Count | 11.0 |
| Logd | 2.11 |
| Compound Name | [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-2,9,10,13-tetraacetyloxy-7-hydroxy-4-(hydroxymethyl)-8,12,15,15-tetramethyl-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 596.283 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 596.283 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 596.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.5441540000000016 |
| Inchi | InChI=1S/C30H44O12/c1-13-21(38-14(2)32)10-20-26(40-16(4)34)25-19(12-31)22(39-15(3)33)11-23(37)30(25,9)28(42-18(6)36)27(41-17(5)35)24(13)29(20,7)8/h19-23,25-28,31,37H,10-12H2,1-9H3/t19-,20+,21+,22+,23+,25+,26-,27-,28+,30-/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H]([C@H]([C@H]3[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)CO)OC(=O)C)O)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients