[(7S,8S,10R)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
PubChem CID: 5316030
Connections displayed (default: 10).
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| Topological Polar Surface Area | 146.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1340.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(7S,8S,10R)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.5 |
| Molecular Formula | C37H49NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UIBSPLYLQDXAJU-HHTMEHFJSA-N |
| Fcsp3 | 0.5945945945945946 |
| Logs | -4.255 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.521 |
| Compound Name | [(7S,8S,10R)-7,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 667.336 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 667.336 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 667.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.4984352 |
| Inchi | InChI=1S/C37H49NO10/c1-19-26-16-25-17-27(42)20(2)30(36(25,6)7)33(46-22(4)40)34(47-23(5)41)37(26,8)29(45-21(3)39)18-28(19)48-35(44)32(43)31(38(9)10)24-14-12-11-13-15-24/h11-15,25-26,28-29,31-34,43H,1,16-18H2,2-10H3/t25?,26?,28?,29-,31?,32+,33+,34?,37-/m0/s1 |
| Smiles | CC1=C2[C@H](C([C@@]3([C@H](CC(C(=C)C3CC(C2(C)C)CC1=O)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Astragalus Complanatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients