[(3S,4R,5aS,5bR,7aR,8S,11aS,11bR,13R,13aS)-4-acetyloxy-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] (3R)-3-acetyloxypentanoate
PubChem CID: 163096463
Connections displayed (default: 10).
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| Topological Polar Surface Area | 105.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 44.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3S,4R,5aS,5bR,7aR,8S,11aS,11bR,13R,13aS)-4-acetyloxy-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] (3R)-3-acetyloxypentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.6 |
| Molecular Formula | C36H54O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QGUSHQICDKNOPO-XOHJQHSKSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -5.4 |
| Rotatable Bond Count | 10.0 |
| Logd | 4.414 |
| Compound Name | [(3S,4R,5aS,5bR,7aR,8S,11aS,11bR,13R,13aS)-4-acetyloxy-8-ethyl-3,5b,8,11a,13a-pentamethyl-1-oxo-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] (3R)-3-acetyloxypentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 614.382 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 614.382 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 614.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.7609840000000005 |
| Inchi | InChI=1S/C36H54O8/c1-10-23(42-21(4)37)17-29(39)44-28-19-26-34(7)15-12-14-33(6,11-2)25(34)13-16-35(26,8)27-18-24(43-22(5)38)30-20(3)41-32(40)31(30)36(27,28)9/h20,23-28H,10-19H2,1-9H3/t20-,23+,24+,25+,26+,27-,28+,33-,34-,35+,36+/m0/s1 |
| Smiles | CC[C@H](CC(=O)O[C@@H]1C[C@@H]2[C@]3(CCC[C@]([C@H]3CC[C@]2([C@H]4[C@]1(C5=C([C@@H](OC5=O)C)[C@@H](C4)OC(=O)C)C)C)(C)CC)C)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bombax Ceiba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Juniperus Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Salvia Karabachensis (Plant) Rel Props:Source_db:cmaup_ingredients