[(2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 5321769
Connections displayed (default: 10).
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| Topological Polar Surface Area | 129.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1260.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 3.5 |
| Is Pains | False |
| Molecular Formula | C37H51NO9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CKXBHBNBEFREKT-KJFHCHQESA-N |
| Fcsp3 | 0.6216216216216216 |
| Rotatable Bond Count | 12.0 |
| Compound Name | [(2R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-2-hydroxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 653.356 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 653.356 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 653.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.413708685106385 |
| Inchi | InChI=1S/C37H51NO9/c1-20-28(47-30(42)19-27(38(9)10)25-14-12-11-13-15-25)16-17-37(8)31(20)33(43)26-18-29(44-22(3)39)21(2)32(36(26,6)7)34(45-23(4)40)35(37)46-24(5)41/h11-15,26-29,31,33-35,43H,1,16-19H2,2-10H3/t26?,27?,28-,29-,31-,33+,34+,35-,37+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients