[(4R,5R,5aR,8S,9aR,10S,10aS)-5,10-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate
PubChem CID: 5321768
Connections displayed (default: 10).
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| Topological Polar Surface Area | 136.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | [(4R,5R,5aR,8S,9aR,10S,10aS)-5,10-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.1 |
| Molecular Formula | C31H38O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | WCEHDYZADWCEOC-PAXXPAFFSA-N |
| Fcsp3 | 0.5483870967741935 |
| Logs | -4.58 |
| Rotatable Bond Count | 8.0 |
| Logd | 1.69 |
| Compound Name | [(4R,5R,5aR,8S,9aR,10S,10aS)-5,10-diacetyloxy-8-hydroxy-10a-(2-hydroxypropan-2-yl)-3,5a-dimethyl-9-methylidene-2-oxo-1,4,5,6,7,8,9a,10-octahydrobenzo[g]azulen-4-yl] benzoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 554.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 554.252 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 554.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.172143200000002 |
| Inchi | InChI=1S/C31H38O9/c1-16-21(34)13-14-30(7)24(16)26(38-18(3)32)31(29(5,6)37)15-22(35)17(2)23(31)25(27(30)39-19(4)33)40-28(36)20-11-9-8-10-12-20/h8-12,21,24-27,34,37H,1,13-15H2,2-7H3/t21-,24-,25+,26-,27-,30+,31-/m0/s1 |
| Smiles | CC1=C2[C@H]([C@@H]([C@@]3(CC[C@@H](C(=C)[C@H]3[C@@H]([C@@]2(CC1=O)C(C)(C)O)OC(=O)C)O)C)OC(=O)C)OC(=O)C4=CC=CC=C4 |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Taxus Cuspidata (Plant) Rel Props:Source_db:cmaup_ingredients