2alpha-Acetoxy-2'beta-deacetylaustrospicatine
PubChem CID: 5320194
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| Compound Synonyms | CHEBI:228985, 2alpha-Acetoxy-2'beta-deacetylaustrospicatine, [(2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
|---|---|
| Prediction Swissadme | 0.0 |
| Topological Polar Surface Area | 181.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Inchi Key | QKAXSFGPBDTEAN-SGFOROSVSA-N |
| Fcsp3 | 0.6097560975609756 |
| Rotatable Bond Count | 16.0 |
| Heavy Atom Count | 55.0 |
| Compound Name | 2alpha-Acetoxy-2'beta-deacetylaustrospicatine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 769.367 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 769.367 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1560.0 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 769.9 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2R,3R,5S,7S,8S,9R,10R,13S)-2,7,9,10,13-pentaacetyloxy-8,12,15,15-tetramethyl-4-methylidene-5-tricyclo[9.3.1.03,8]pentadec-11-enyl] (2R)-3-(dimethylamino)-2-hydroxy-3-phenylpropanoate |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 1.0 |
| Esol | -5.616214272727274 |
| Inchi | InChI=1S/C41H55NO13/c1-20-29(50-22(3)43)18-28-36(52-24(5)45)33-21(2)30(55-39(49)35(48)34(42(11)12)27-16-14-13-15-17-27)19-31(51-23(4)44)41(33,10)38(54-26(7)47)37(53-25(6)46)32(20)40(28,8)9/h13-17,28-31,33-38,48H,2,18-19H2,1,3-12H3/t28?,29-,30-,31-,33-,34?,35+,36+,37+,38-,41+/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3([C@H](C[C@@H](C(=C)[C@H]3[C@@H](C(C2(C)C)C[C@@H]1OC(=O)C)OC(=O)C)OC(=O)[C@@H](C(C4=CC=CC=C4)N(C)C)O)OC(=O)C)C)OC(=O)C)OC(=O)C |
| Xlogp | 3.1 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C41H55NO13 |
- 1. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients