[(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,7,9,10,13-pentaacetyloxy-11-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 5321757
Connections displayed (default: 10).
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| Topological Polar Surface Area | 181.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 55.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1580.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,7,9,10,13-pentaacetyloxy-11-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C41H55NO13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WKBGGGLQBJFAIE-TYSRQZBFSA-N |
| Fcsp3 | 0.6097560975609756 |
| Logs | -4.319 |
| Rotatable Bond Count | 16.0 |
| Logd | 2.239 |
| Compound Name | [(1R,2R,3R,5S,7S,8S,9R,10S,11S)-2,7,9,10,13-pentaacetyloxy-11-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-12-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 769.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 769.367 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 769.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.559514272727273 |
| Inchi | InChI=1S/C41H55NO13/c1-21-31(55-34(48)19-30(42(11)12)28-16-14-13-15-17-28)20-33(51-24(4)44)40(10)35(21)36(52-25(5)45)29-18-32(50-23(3)43)22(2)41(49,39(29,8)9)38(54-27(7)47)37(40)53-26(6)46/h13-17,29-31,33,35-38,49H,1,18-20H2,2-12H3/t29-,30+,31-,33-,35-,36+,37-,38-,40+,41-/m0/s1 |
| Smiles | CC1=C(C[C@H]2[C@H]([C@@H]3C(=C)[C@H](C[C@@H]([C@]3([C@H]([C@@H]([C@@]1(C2(C)C)O)OC(=O)C)OC(=O)C)C)OC(=O)C)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Canadensis (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients