[(3R,4R,5S,6R)-5-acetyloxy-6-[(2S,5R,6R)-5-acetyloxy-6-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methylheptoxy]-4-hydroxyoxan-3-yl] acetate
PubChem CID: 53483750
Connections displayed (default: 10).
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| Topological Polar Surface Area | 155.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1300.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | [(3R,4R,5S,6R)-5-acetyloxy-6-[(2S,5R,6R)-5-acetyloxy-6-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methylheptoxy]-4-hydroxyoxan-3-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C38H58O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PKKIHAJRAOQRNK-UIYLOFINSA-N |
| Fcsp3 | 0.8421052631578947 |
| Logs | -4.436 |
| Rotatable Bond Count | 14.0 |
| Logd | 3.123 |
| Compound Name | [(3R,4R,5S,6R)-5-acetyloxy-6-[(2S,5R,6R)-5-acetyloxy-6-[(8S,9S,10R,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methylheptoxy]-4-hydroxyoxan-3-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 690.398 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 690.398 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 690.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.059600200000002 |
| Inchi | InChI=1S/C38H58O11/c1-21(19-45-35-34(49-24(4)41)33(43)30(20-46-35)47-22(2)39)8-13-32(48-23(3)40)38(7,44)31-12-11-28-27-10-9-25-18-26(42)14-16-36(25,5)29(27)15-17-37(28,31)6/h18,21,27-35,43-44H,8-17,19-20H2,1-7H3/t21-,27-,28-,29-,30+,31-,32+,33+,34-,35+,36-,37-,38+/m0/s1 |
| Smiles | C[C@@H](CC[C@H]([C@@](C)([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CCC4=CC(=O)CC[C@]34C)C)O)OC(=O)C)CO[C@H]5[C@H]([C@@H]([C@@H](CO5)OC(=O)C)O)OC(=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Francoeuria Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Pyrus Communis (Plant) Rel Props:Source_db:cmaup_ingredients