(3R,5S,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(1R)-1-(3-hydroxy-5-methylpyridin-2-yl)ethyl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
PubChem CID: 162966840
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| Topological Polar Surface Area | 70.4 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 711.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3R,5S,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(1R)-1-(3-hydroxy-5-methylpyridin-2-yl)ethyl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 5.2 |
| Molecular Formula | C27H39NO3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NMHCTUTYNGBHMC-XFRUXBRESA-N |
| Fcsp3 | 0.7777777777777778 |
| Logs | -5.05 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.336 |
| Compound Name | (3R,5S,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(1R)-1-(3-hydroxy-5-methylpyridin-2-yl)ethyl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 425.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 425.293 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 425.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.797526406451614 |
| Inchi | InChI=1S/C27H39NO3/c1-15-11-24(31)25(28-14-15)16(2)19-5-6-20-18-13-23(30)22-12-17(29)7-9-27(22,4)21(18)8-10-26(19,20)3/h11,14,16-22,29,31H,5-10,12-13H2,1-4H3/t16-,17-,18+,19-,20+,21+,22-,26-,27-/m1/s1 |
| Smiles | CC1=CC(=C(N=C1)[C@H](C)[C@H]2CC[C@@H]3[C@@]2(CC[C@H]4[C@H]3CC(=O)[C@@H]5[C@@]4(CC[C@H](C5)O)C)C)O |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fritillaria Imperialis (Plant) Rel Props:Source_db:cmaup_ingredients