[(3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-[(1S)-1-acetyloxyethyl]-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] (3S)-3-hydroxypentanoate
PubChem CID: 163028210
Connections displayed (default: 10).
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| 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 | [(3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-[(1S)-1-acetyloxyethyl]-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] (3S)-3-hydroxypentanoate |
| Prediction Hob | 0.0 |
| Xlogp | 6.8 |
| Molecular Formula | C34H52O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBTJXNUSKMXKNC-JMXKGEPDSA-N |
| Fcsp3 | 0.8529411764705882 |
| Logs | -5.376 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.361 |
| Compound Name | [(3R,5aS,5bR,7aR,8S,11aR,11bR,13S,13aS)-8-[(1S)-1-acetyloxyethyl]-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] (3S)-3-hydroxypentanoate |
| 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 | -7.1283546000000015 |
| Inchi | InChI=1S/C34H52O7/c1-9-22(36)17-28(37)41-27-18-26-32(6)15-10-14-31(5,20(3)40-21(4)35)24(32)13-16-33(26,7)25-12-11-23-19(2)39-30(38)29(23)34(25,27)8/h19-20,22,24-27,36H,9-18H2,1-8H3/t19-,20+,22+,24+,25+,26-,27+,31-,32+,33+,34-/m1/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(CC4)[C@H](OC5=O)C)C)C)(C)[C@H](C)OC(=O)C)C)O |
| 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