(3S,6R,8S,9R,10R,13R,14S,15S,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5R,7S)-7-hydroxy-5-propan-2-yloctan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol
PubChem CID: 162888999
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 46.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 17.0 |
| Iupac Name | (3S,6R,8S,9R,10R,13R,14S,15S,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5R,7S)-7-hydroxy-5-propan-2-yloctan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C36H62O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZPVNGJGUGQFSPC-AOZDQXPJSA-N |
| Fcsp3 | 0.9444444444444444 |
| Logs | -3.301 |
| Rotatable Bond Count | 10.0 |
| Logd | 2.924 |
| Compound Name | (3S,6R,8S,9R,10R,13R,14S,15S,16R,17R)-3-[(2S,3R,4S,5R)-4,5-dihydroxy-3-methoxyoxan-2-yl]oxy-17-[(2R,5R,7S)-7-hydroxy-5-propan-2-yloctan-2-yl]-10,13-dimethyl-1,2,3,6,7,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-6,8,15,16-tetrol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 654.434 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 654.434 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 654.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 17.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.859368400000003 |
| Inchi | InChI=1S/C36H62O10/c1-18(2)21(14-20(4)37)9-8-19(3)27-29(41)30(42)32-35(27,6)13-11-26-34(5)12-10-22(15-23(34)24(38)16-36(26,32)43)46-33-31(44-7)28(40)25(39)17-45-33/h15,18-22,24-33,37-43H,8-14,16-17H2,1-7H3/t19-,20+,21-,22+,24-,25-,26-,27+,28+,29-,30-,31-,32-,33+,34+,35-,36+/m1/s1 |
| Smiles | C[C@H](CC[C@H](C[C@H](C)O)C(C)C)[C@H]1[C@H]([C@H]([C@@H]2[C@@]1(CC[C@H]3[C@]2(C[C@H](C4=C[C@H](CC[C@]34C)O[C@H]5[C@@H]([C@H]([C@@H](CO5)O)O)OC)O)O)C)O)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fraxinus Ornus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Radermachera Sinica (Plant) Rel Props:Source_db:cmaup_ingredients