[(1R,2S,5S,7S,8Z,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(acetyloxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
PubChem CID: 6325101
Connections displayed (default: 10).
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| Topological Polar Surface Area | 208.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1700.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(1R,2S,5S,7S,8Z,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(acetyloxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C43H57NO15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HECZDVAZGHHUKK-WLMNROPSSA-N |
| Fcsp3 | 0.5581395348837209 |
| Logs | -3.509 |
| Rotatable Bond Count | 19.0 |
| Logd | 2.395 |
| Compound Name | [(1R,2S,5S,7S,8Z,10R,13S)-2,7,9,10,13-pentaacetyloxy-4-(acetyloxymethyl)-8,12,15,15-tetramethyl-5-bicyclo[9.3.1]pentadeca-3,8,11-trienyl] 3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 827.373 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 827.373 |
| Hydrogen Bond Acceptor Count | 16.0 |
| Molecular Weight | 827.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.1047644372881384 |
| Inchi | InChI=1S/C43H57NO15/c1-22-33(54-25(4)46)19-32-36(56-27(6)48)18-31(21-53-24(3)45)35(59-42(52)39(51)38(44(11)12)30-16-14-13-15-17-30)20-34(55-26(5)47)23(2)40(57-28(7)49)41(58-29(8)50)37(22)43(32,9)10/h13-18,32-36,38-39,41,51H,19-21H2,1-12H3/b31-18?,40-23-/t32-,33-,34-,35-,36-,38?,39?,41+/m0/s1 |
| Smiles | CC1=C2[C@H](/C(=C(/[C@H](C[C@@H](C(=C[C@@H]([C@@H](C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)COC(=O)C)OC(=O)C(C(C3=CC=CC=C3)N(C)C)O)OC(=O)C)\C)/OC(=O)C)OC(=O)C |
| Nring | 3.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Reticulata (Plant) Rel Props:Source_db:cmaup_ingredients