[(2R,3R,4R,7S,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
PubChem CID: 5321432
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 | 1370.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,4R,7S,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C37H49NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XYWMVQVOXQGCCB-RSZAUDQCSA-N |
| Fcsp3 | 0.6486486486486487 |
| Logs | -4.327 |
| Rotatable Bond Count | 12.0 |
| Logd | 1.773 |
| Compound Name | [(2R,3R,4R,7S,10R,11R,14S)-2,3,10-triacetyloxy-4,14,15,15-tetramethyl-8-methylidene-13-oxo-7-tetracyclo[9.3.1.01,9.04,9]pentadecanyl] (2R,3S)-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 | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.5299352000000015 |
| Inchi | InChI=1S/C37H49NO10/c1-19-26(42)18-25-30(45-21(3)39)37-20(2)27(48-33(44)29(43)28(38(9)10)24-14-12-11-13-15-24)16-17-35(37,8)31(46-22(4)40)32(47-23(5)41)36(19,37)34(25,6)7/h11-15,19,25,27-32,43H,2,16-18H2,1,3-10H3/t19-,25+,27+,28+,29-,30-,31+,32+,35+,36?,37?/m1/s1 |
| Smiles | C[C@@H]1C(=O)C[C@H]2[C@H](C34C1(C2(C)C)[C@H]([C@@H]([C@@]3(CC[C@@H](C4=C)OC(=O)[C@@H]([C@H](C5=CC=CC=C5)N(C)C)O)C)OC(=O)C)OC(=O)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Heracleum Yungningense (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Peucedanum Govanianum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stellera Chamaejasme (Plant) Rel Props:Source_db:cmaup_ingredients