[(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
PubChem CID: 101918064
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 202.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | KPOWRRDYXUYBJR-JFGMEVQSSA-N |
| Fcsp3 | 0.6097560975609756 |
| Rotatable Bond Count | 16.0 |
| Heavy Atom Count | 56.0 |
| Compound Name | [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 785.362 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 785.362 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1610.0 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 785.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(1S,2S,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-1-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -5.046166514285716 |
| Inchi | InChI=1S/C41H55NO14/c1-20-28(56-38(49)34(48)33(42(11)12)27-16-14-13-15-17-27)18-30(52-23(4)44)40(10)32(20)36(54-25(6)46)41(50)19-29(51-22(3)43)21(2)31(39(41,8)9)35(53-24(5)45)37(40)55-26(7)47/h13-17,28-30,32-37,48,50H,1,18-19H2,2-12H3/t28-,29-,30-,32-,33-,34+,35+,36-,37-,40+,41+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H]([C@@](C2(C)C)(C[C@@H]1OC(=O)C)O)OC(=O)C)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Xlogp | 2.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C41H55NO14 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients