2'-Desacetoxy austrospicatine
PubChem CID: 14446180
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| Compound Synonyms | 2'-desacetoxy-austrospicatine, 2'-Desacetoxy austrospicatine, CHEMBL445031 |
|---|---|
| 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 | 9.0 |
| Iupac Name | [(1R,3R,5S,7S,8S,9R,10R,13S)-7,9,10,13-tetraacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (3R)-3-(dimethylamino)-3-phenylpropanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.3 |
| Molecular Formula | C39H53NO10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNPJVZHKKMTATL-PUWMNHPMSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.759 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.265 |
| Compound Name | 2'-Desacetoxy austrospicatine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 695.367 |
| Formal Charge | 0.0 |
| 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 | -6.0154700000000005 |
| Inchi | InChI=1S/C39H53NO10/c1-21-29-17-28-18-31(46-23(3)41)22(2)35(38(28,7)8)36(48-25(5)43)37(49-26(6)44)39(29,9)33(47-24(4)42)20-32(21)50-34(45)19-30(40(10)11)27-15-13-12-14-16-27/h12-16,28-33,36-37H,1,17-20H2,2-11H3/t28-,29-,30-,31+,32+,33+,36-,37+,39+/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@]3([C@H](C[C@@H](C2(C)C)C[C@@H]1OC(=O)C)C(=C)[C@H](C[C@@H]3OC(=O)C)OC(=O)C[C@H](C4=CC=CC=C4)N(C)C)C)OC(=O)C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Taxus Wallichiana (Plant) Rel Props:Source_db:cmaup_ingredients