[(3R,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-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] (3S)-3-hydroxybutanoate
PubChem CID: 162844117
Connections displayed (default: 10).
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| Topological Polar Surface Area | 72.8 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 970.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3R,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-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] (3S)-3-hydroxybutanoate |
| Prediction Hob | 0.0 |
| Xlogp | 7.2 |
| Molecular Formula | C31H48O5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YKTARPGVJCHEQJ-CUDYWPSCSA-N |
| Fcsp3 | 0.8709677419354839 |
| Logs | -5.218 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.442 |
| Compound Name | [(3R,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-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] (3S)-3-hydroxybutanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 500.35 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 500.35 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 500.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.144164000000002 |
| Inchi | InChI=1S/C31H48O5/c1-8-28(4)13-9-14-29(5)21(28)12-15-30(6)22-11-10-20-19(3)35-27(34)26(20)31(22,7)24(17-23(29)30)36-25(33)16-18(2)32/h18-19,21-24,32H,8-17H2,1-7H3/t18-,19+,21-,22-,23+,24-,28-,29-,30-,31+/m0/s1 |
| Smiles | CC[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