CID 15839579
PubChem CID: 15839579
Connections displayed (default: 10).
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| Compound Synonyms | SCHEMBL991702 |
|---|---|
| Topological Polar Surface Area | 159.0 |
| Hydrogen Bond Donor Count | 7.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 975.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (2S,3R,5R,9R,10R,11R,13R,14S,17S)-2,3,11,14-tetrahydroxy-10,13-dimethyl-17-[(2R,3R)-2,3,6-trihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | -0.3 |
| Molecular Formula | C28H44O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDWGRONXKHTPNQ-VCSIHVNPSA-N |
| Fcsp3 | 0.8214285714285714 |
| Logs | -2.704 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.036 |
| Compound Name | CID 15839579 |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 508.304 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 508.304 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 508.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.4872424000000013 |
| Inchi | InChI=1S/C28H44O8/c1-14(24(2,3)34)9-22(33)27(6,35)21-7-8-28(36)16-11-17(29)15-10-18(30)19(31)12-25(15,4)23(16)20(32)13-26(21,28)5/h11,15,18-23,30-36H,1,7-10,12-13H2,2-6H3/t15-,18+,19-,20+,21-,22+,23+,25-,26+,27+,28+/m0/s1 |
| Smiles | C[C@]12C[C@H]([C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CC(=C)C(C)(C)O)O)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Vigna Angularis (Plant) Rel Props:Source_db:cmaup_ingredients