17-ethyl-10-methyl-3-(methylamino)-2,3,4,7,8,9,11,12,13,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-one
PubChem CID: 5318063
Connections displayed (default: 10).
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| Topological Polar Surface Area | 29.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 23.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 524.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 17-ethyl-10-methyl-3-(methylamino)-2,3,4,7,8,9,11,12,13,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.9 |
| Molecular Formula | C21H33NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | LRUPHZKESQXHEJ-UHFFFAOYSA-N |
| Fcsp3 | 0.8571428571428571 |
| Logs | -4.368 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.072 |
| Compound Name | 17-ethyl-10-methyl-3-(methylamino)-2,3,4,7,8,9,11,12,13,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 315.256 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 315.256 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 315.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.133706200000001 |
| Inchi | InChI=1S/C21H33NO/c1-4-15-16-7-8-19-17(18(16)12-20(15)23)6-5-13-11-14(22-3)9-10-21(13,19)2/h5,14-19,22H,4,6-12H2,1-3H3 |
| Smiles | CCC1C2CCC3C(C2CC1=O)CC=C4C3(CCC(C4)NC)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients