(3S,8S,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol
PubChem CID: 162930706
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| Topological Polar Surface Area | 32.7 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (3S,8S,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol |
| Prediction Hob | 0.0 |
| Xlogp | 4.5 |
| Molecular Formula | C24H41NO2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | SHODHJIHSJWYCM-XVBKDQRHSA-N |
| Fcsp3 | 0.9166666666666666 |
| Logs | -3.563 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.839 |
| Compound Name | (3S,8S,9S,10R,13S,14S,16S,17S)-17-[(1S)-1-(dimethylamino)ethyl]-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-16-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 375.314 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 375.314 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 375.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.7805014 |
| Inchi | InChI=1S/C24H41NO2/c1-15(25(4)5)22-21(26)14-20-18-8-7-16-13-17(27-6)9-11-23(16,2)19(18)10-12-24(20,22)3/h7,15,17-22,26H,8-14H2,1-6H3/t15-,17-,18+,19-,20-,21-,22-,23-,24-/m0/s1 |
| Smiles | C[C@@H]([C@H]1[C@H](C[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC)C)C)O)N(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Arisaema Curvatum (Plant) Rel Props:Source_db:cmaup_ingredients