[(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentaacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl]methyl acetate
PubChem CID: 5321674
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| Compound Synonyms | CHEMBL80139, SCHEMBL11972223 |
|---|---|
| Topological Polar Surface Area | 178.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentaacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl]methyl acetate |
| Prediction Hob | 1.0 |
| Xlogp | 1.7 |
| Molecular Formula | C32H46O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LXSXHYVFNXASJF-PNQAOHGVSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.265 |
| Rotatable Bond Count | 13.0 |
| Logd | 2.148 |
| Compound Name | [(1R,2R,3R,4R,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentaacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 638.294 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 638.294 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 638.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.031883400000002 |
| Inchi | InChI=1S/C32H46O13/c1-14-23(41-16(3)34)11-22-28(39)27-21(13-40-15(2)33)24(42-17(4)35)12-25(43-18(5)36)32(27,10)30(45-20(7)38)29(44-19(6)37)26(14)31(22,8)9/h21-25,27-30,39H,11-13H2,1-10H3/t21-,22+,23+,24+,25+,27+,28-,29-,30+,32-/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)O)COC(=O)C)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients