7,2'-Didesacetoxyaustrospicatine
PubChem CID: 44566206
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| Compound Synonyms | CHEMBL498971, 7,2'-didesacetoxyaustrospicatine |
|---|---|
| Topological Polar Surface Area | 108.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1R,3R,5S,8R,9R,10R,13S)-9,10,13-triacetyloxy-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 | 4.7 |
| Molecular Formula | C37H51NO8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CBAKLDDYQIIIJT-DDQXOTRXSA-N |
| Fcsp3 | 0.6216216216216216 |
| Logs | -4.997 |
| Rotatable Bond Count | 12.0 |
| Logd | 3.779 |
| Compound Name | 7,2'-Didesacetoxyaustrospicatine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 637.361 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 637.361 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 637.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.047368539130436 |
| Inchi | InChI=1S/C37H51NO8/c1-21-28-18-27-19-31(43-23(3)39)22(2)33(36(27,6)7)34(44-24(4)40)35(45-25(5)41)37(28,8)17-16-30(21)46-32(42)20-29(38(9)10)26-14-12-11-13-15-26/h11-15,27-31,34-35H,1,16-20H2,2-10H3/t27-,28-,29-,30+,31+,34-,35+,37-/m1/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3C[C@@H](C2(C)C)C[C@@H]1OC(=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 Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients