[(3S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate
PubChem CID: 5320139
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| Topological Polar Surface Area | 96.7 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 855.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | [(3S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C27H35NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | GOTRIVVPSAQOKA-AXOYXQIUSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -3.918 |
| Rotatable Bond Count | 4.0 |
| Logd | 1.689 |
| Compound Name | [(3S,10R,12R,13S,14S,17S)-17-acetyl-3,14-dihydroxy-10,13-dimethyl-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-12-yl] pyridine-3-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 453.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 453.252 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 453.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.173335254545456 |
| Inchi | InChI=1S/C27H35NO5/c1-16(29)20-9-11-27(32)21-7-6-18-13-19(30)8-10-25(18,2)22(21)14-23(26(20,27)3)33-24(31)17-5-4-12-28-15-17/h4-6,12,15,19-23,30,32H,7-11,13-14H2,1-3H3/t19-,20+,21?,22?,23+,25-,26-,27-/m0/s1 |
| Smiles | CC(=O)[C@H]1CC[C@]2([C@@]1([C@@H](CC3C2CC=C4[C@@]3(CC[C@@H](C4)O)C)OC(=O)C5=CN=CC=C5)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Adonis Amurensis (Plant) Rel Props:Source_db:cmaup_ingredients