[(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate
PubChem CID: 10628208
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 | 9.0 |
| Iupac Name | [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R,3S)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C37H49NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VOMHMJTXSVWBOE-MYSYOJMRSA-N |
| Fcsp3 | 0.5945945945945946 |
| Logs | -3.985 |
| Rotatable Bond Count | 12.0 |
| Logd | 2.816 |
| Compound Name | [(1R,2R,3R,5S,8R,9R,10R)-2,9,10-triacetyloxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-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 | 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 | -5.385035200000002 |
| Inchi | InChI=1S/C37H49NO10/c1-19-26(42)18-25-32(45-21(3)39)29-20(2)27(48-35(44)31(43)30(38(9)10)24-14-12-11-13-15-24)16-17-37(29,8)34(47-23(5)41)33(46-22(4)40)28(19)36(25,6)7/h11-15,25,27,29-34,43H,2,16-18H2,1,3-10H3/t25-,27-,29-,30-,31+,32+,33+,34-,37+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@H](C2(C)C)CC1=O)OC(=O)C)OC(=O)[C@@H]([C@H](C4=CC=CC=C4)N(C)C)O)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Hura Crepitans (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients