(5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione
PubChem CID: 134147763
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| Compound Synonyms | CHEMBL3948678 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1020.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione |
| Prediction Hob | 0.0 |
| Xlogp | 3.3 |
| Molecular Formula | C30H46O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UKCMOEUYOKLOPS-XWLRDGCTSA-N |
| Fcsp3 | 0.8333333333333334 |
| Logs | -4.17 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.045 |
| Compound Name | (5R,10S,13S,14S,17S)-4,4,10,13,14-pentamethyl-17-[(2S,4R,5S)-4,5,6-trihydroxy-6-methylheptan-2-yl]-1,2,5,6,12,15,16,17-octahydrocyclopenta[a]phenanthrene-3,7,11-trione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 502.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 502.329 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 502.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.705690400000003 |
| Inchi | InChI=1S/C30H46O6/c1-16(13-19(32)25(35)27(4,5)36)17-9-12-29(7)24-18(31)14-21-26(2,3)22(34)10-11-28(21,6)23(24)20(33)15-30(17,29)8/h16-17,19,21,25,32,35-36H,9-15H2,1-8H3/t16-,17-,19+,21-,25-,28-,29+,30-/m0/s1 |
| Smiles | C[C@@H](C[C@H]([C@@H](C(C)(C)O)O)O)[C@@H]1CC[C@]2([C@]1(CC(=O)C3=C2C(=O)C[C@@H]4[C@@]3(CCC(=O)C4(C)C)C)C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients