[(2R,3R,5S,8R,9R,10R)-10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 5316325
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(2R,3R,5S,8R,9R,10R)-10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 2.7 |
| Is Pains | False |
| Molecular Formula | C33H45NO7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BJUSJVLOCSEFRP-VIFASGMMSA-N |
| Fcsp3 | 0.6060606060606061 |
| Rotatable Bond Count | 8.0 |
| Compound Name | [(2R,3R,5S,8R,9R,10R)-10-acetyloxy-2,9-dihydroxy-8,12,15,15-tetramethyl-4-methylidene-13-oxo-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 567.32 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 567.32 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 567.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.66637528292683 |
| Inchi | InChI=1S/C33H45NO7/c1-18-24(36)16-22-29(38)27-19(2)25(41-26(37)17-23(34(7)8)21-12-10-9-11-13-21)14-15-33(27,6)31(39)30(40-20(3)35)28(18)32(22,4)5/h9-13,22-23,25,27,29-31,38-39H,2,14-17H2,1,3-8H3/t22?,23?,25-,27-,29+,30+,31-,33+/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)CC1=O)O)OC(=O)CC(C4=CC=CC=C4)N(C)C)C)O)OC(=O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Baccata (Plant) Rel Props:Source_db:cmaup_ingredients