[(3S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxypentanoate
PubChem CID: 163019261
Connections displayed (default: 10).
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| Prediction Swissadme | 0.0 |
|---|---|
| Topological Polar Surface Area | 93.1 |
| Hydrogen Bond Donor Count | 2.0 |
| Inchi Key | VFNCNKUOQSBSAZ-QSLABAKKSA-N |
| Fcsp3 | 0.8125 |
| Rotatable Bond Count | 6.0 |
| Heavy Atom Count | 38.0 |
| Compound Name | [(3S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxypentanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 528.345 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 528.345 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 528.7 |
| Database Name | cmaup_ingredients;pubchem |
| Covalent Unit Count | 1.0 |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | [(3S,5aS,5bR,7aS,8S,11aS,11bR,13S,13aS)-8-ethyl-3-hydroxy-3,5b,8,11a,13a-pentamethyl-1-oxo-5a,6,7,7a,9,10,11,11b,12,13-decahydrophenanthro[2,1-e][2]benzofuran-13-yl] (3S)-3-hydroxypentanoate |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Prediction Hob | 0.0 |
| Esol | -6.9620260000000025 |
| Inchi | InChI=1S/C32H48O6/c1-8-19(33)17-25(34)37-24-18-23-29(4)15-10-14-28(3,9-2)21(29)13-16-30(23,5)22-12-11-20-26(31(22,24)6)27(35)38-32(20,7)36/h11-12,19,21-24,33,36H,8-10,13-18H2,1-7H3/t19-,21-,22-,23+,24-,28-,29-,30-,31+,32-/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=C4)[C@@](OC5=O)(C)O)C)C)(C)CC)C)O |
| Xlogp | 6.7 |
| Defined Bond Stereocenter Count | 0.0 |
| Molecular Formula | C32H48O6 |
- 1. Outgoing r'ship
FOUND_INto/from Uncaria Macrophylla (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Xanthorrhoea Resinosa (Plant) Rel Props:Source_db:cmaup_ingredients