[(2R,3R,5S,8R,9R,10R,13S)-2,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] 3-(dimethylamino)-3-phenylpropanoate
PubChem CID: 5320324
Connections displayed (default: 10).
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| Topological Polar Surface Area | 135.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 50.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(2R,3R,5S,8R,9R,10R,13S)-2,9,10,13-tetraacetyloxy-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 | 0.0 |
| Xlogp | 4.1 |
| Is Pains | False |
| Molecular Formula | C39H53NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GNZQUFKIYFRXLM-WGZQCEHMSA-N |
| Fcsp3 | 0.6153846153846154 |
| Rotatable Bond Count | 14.0 |
| Compound Name | [(2R,3R,5S,8R,9R,10R,13S)-2,9,10,13-tetraacetyloxy-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 | 695.367 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 695.367 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 695.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.89577 |
| Inchi | InChI=1S/C39H53NO10/c1-21-30(50-32(45)20-29(40(10)11)27-15-13-12-14-16-27)17-18-39(9)34(21)35(47-24(4)42)28-19-31(46-23(3)41)22(2)33(38(28,7)8)36(48-25(5)43)37(39)49-26(6)44/h12-16,28-31,34-37H,1,17-20H2,2-11H3/t28?,29?,30-,31-,34-,35+,36+,37-,39+/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)OC(=O)C)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 Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients