[(1S,2S,3R,4R,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentaacetyloxy-1,2-dihydroxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl]methyl acetate
PubChem CID: 5321759
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| Compound Synonyms | CHEMBL414246 |
|---|---|
| Topological Polar Surface Area | 198.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1S,2S,3R,4R,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentaacetyloxy-1,2-dihydroxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl]methyl acetate |
| Prediction Hob | 0.0 |
| Xlogp | 0.7 |
| Molecular Formula | C32H46O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MJFISQBJCXASCG-KUBLUVNXSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.015 |
| Rotatable Bond Count | 13.0 |
| Logd | 1.636 |
| Compound Name | [(1S,2S,3R,4R,5S,7S,8S,9R,10R,13S)-5,7,9,10,13-pentaacetyloxy-1,2-dihydroxy-8,12,15,15-tetramethyl-4-tricyclo[9.3.1.03,8]pentadec-11-enyl]methyl acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.289 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.289 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 654.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.469577200000001 |
| Inchi | InChI=1S/C32H46O14/c1-14-23(43-17(4)35)12-32(40)28(39)26-21(13-41-15(2)33)22(42-16(3)34)11-24(44-18(5)36)31(26,10)29(46-20(7)38)27(45-19(6)37)25(14)30(32,8)9/h21-24,26-29,39-40H,11-13H2,1-10H3/t21-,22+,23+,24+,26+,27-,28+,29+,31-,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@@](C2(C)C)(C[C@@H]1OC(=O)C)O)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 Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all