(1S)-1-[(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylethanamine
PubChem CID: 11393774
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| Compound Synonyms | CHEMBL136611, BDBM50421633 |
|---|---|
| Topological Polar Surface Area | 21.3 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 593.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | P22303 |
| Iupac Name | (1S)-1-[(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylethanamine |
| Prediction Hob | 0.0 |
| Target Id | NPT204 |
| Xlogp | 4.4 |
| Molecular Formula | C23H37NO |
| Prediction Swissadme | 1.0 |
| Inchi Key | BXZCGDYGWHAPIP-DNHGYLRESA-N |
| Fcsp3 | 0.8260869565217391 |
| Logs | -4.105 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.987 |
| Compound Name | (1S)-1-[(3S,8R,9S,10R,13S,14S)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15-decahydro-1H-cyclopenta[a]phenanthren-17-yl]-N-methylethanamine |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 343.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 343.288 |
| Hydrogen Bond Acceptor Count | 2.0 |
| Molecular Weight | 343.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.531441 |
| Inchi | InChI=1S/C23H37NO/c1-15(24-4)19-8-9-20-18-7-6-16-14-17(25-5)10-12-22(16,2)21(18)11-13-23(19,20)3/h6,8,15,17-18,20-21,24H,7,9-14H2,1-5H3/t15-,17-,18-,20-,21-,22-,23+/m0/s1 |
| Smiles | C[C@@H](C1=CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)OC)C)C)NC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Sarcococca Saligna (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all