[(3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-3,5b,8,11a,13a-pentamethyl-1-oxo-8-[(1R)-1-propanoyloxyethyl]-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxybutanoate
PubChem CID: 162954407
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-3,5b,8,11a,13a-pentamethyl-1-oxo-8-[(1R)-1-propanoyloxyethyl]-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxybutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.7 |
| Molecular Formula | C34H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FGNQJOICDXUFFV-WTUFBBEJSA-N |
| Fcsp3 | 0.8529411764705882 |
| Logs | -5.463 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.415 |
| Compound Name | [(3S,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-3,5b,8,11a,13a-pentamethyl-1-oxo-8-[(1R)-1-propanoyloxyethyl]-4,5,5a,6,7,7a,9,10,11,11b,12,13-dodecahydro-3H-phenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxybutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.371 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.371 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 572.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.0968546 |
| Inchi | InChI=1S/C34H52O7/c1-9-27(36)40-21(4)31(5)14-10-15-32(6)23(31)13-16-33(7)24-12-11-22-20(3)39-30(38)29(22)34(24,8)26(18-25(32)33)41-28(37)17-19(2)35/h19-21,23-26,35H,9-18H2,1-8H3/t19-,20-,21+,23-,24-,25+,26-,31+,32-,33-,34+/m0/s1 |
| Smiles | CCC(=O)O[C@H](C)[C@]1(CCC[C@]2([C@H]1CC[C@@]3([C@@H]2C[C@@H]([C@]4([C@H]3CCC5=C4C(=O)O[C@H]5C)C)OC(=O)C[C@H](C)O)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Angelica Gigas (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Gloriosa Superba (Plant) Rel Props:Source_db:cmaup_ingredients