(3R,5S,8R,10S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,5,6,7,8,15,16,17-decahydrocyclopenta[a]phenanthrene-4,12-dione
PubChem CID: 21579663
Connections displayed (default: 10).
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| Topological Polar Surface Area | 180.0 |
|---|---|
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 40.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1240.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (3R,5S,8R,10S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,5,6,7,8,15,16,17-decahydrocyclopenta[a]phenanthrene-4,12-dione |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -0.8 |
| Is Pains | False |
| Molecular Formula | C29H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | PLUKRKLGJIRNHR-AVDKAHKVSA-N |
| Fcsp3 | 0.6896551724137931 |
| Rotatable Bond Count | 3.0 |
| Compound Name | (3R,5S,8R,10S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-17-(6-oxopyran-3-yl)-3-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxy-1,2,3,5,6,7,8,15,16,17-decahydrocyclopenta[a]phenanthrene-4,12-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 560.226 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 560.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 560.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -0.9165952000000026 |
| Inchi | InChI=1S/C29H36O11/c1-27-9-8-18(40-26-24(35)22(33)17(30)12-39-26)21(32)16(27)5-4-15-20(27)23(34)25(36)28(2)14(7-10-29(15,28)37)13-3-6-19(31)38-11-13/h3,6,11,14-18,22,24,26,30,33-35,37H,4-5,7-10,12H2,1-2H3/t14-,15-,16-,17-,18-,22+,24-,26+,27+,28+,29+/m1/s1 |
| Smiles | C[C@]12CC[C@H](C(=O)[C@H]1CC[C@@H]3C2=C(C(=O)[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H](CO6)O)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Acacia Mearnsii (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cinnamomum Aromaticum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Dalbergia Variabilis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Dioscorea Panthaica (Plant) Rel Props:Source_db:cmaup_ingredients