5-[(5S,8R,9S,10S,13R,14S,16S,17R)-10,14,16-trihydroxy-13-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
PubChem CID: 10582685
Connections displayed (default: 10).
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| Topological Polar Surface Area | 186.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | 5-[(5S,8R,9S,10S,13R,14S,16S,17R)-10,14,16-trihydroxy-13-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.9 |
| Molecular Formula | C29H40O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GBDZLDHZEXKSOQ-GELNXUSPSA-N |
| Fcsp3 | 0.7586206896551724 |
| Logs | -3.025 |
| Rotatable Bond Count | 4.0 |
| Logd | -0.02 |
| Compound Name | 5-[(5S,8R,9S,10S,13R,14S,16S,17R)-10,14,16-trihydroxy-13-methyl-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 564.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 564.257 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 564.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.7999936000000019 |
| Inchi | InChI=1S/C29H40O11/c1-26-10-6-16-17(29(26,37)12-18(31)21(26)15-4-5-20(32)38-14-15)7-11-27(8-2-3-9-28(16,27)36)40-25-24(35)23(34)22(33)19(13-30)39-25/h2,4-5,8,14,16-19,21-25,30-31,33-37H,3,6-7,9-13H2,1H3/t16-,17+,18-,19+,21-,22+,23-,24+,25-,26+,27+,28-,29-/m0/s1 |
| Smiles | C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=COC(=O)C=C4)O)O)CC[C@]5([C@@]3(CCC=C5)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Helleborus Torquatus (Plant) Rel Props:Source_db:cmaup_ingredients