9,19-Cyclopregn-6-en-16-ol, 3,20-bis(dimethylamino)-4,4,14-trimethyl-[3beta,5alpha,16alpha,20S]-
PubChem CID: 495961
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| Compound Synonyms | NSC674619, dimethylamino-[1-(dimethylamino)ethyl]-tetramethyl-[?]ol, 9,19-Cyclopregn-6-en-16-ol, 3,20-bis(dimethylamino)-4,4,14-trimethyl-[3.beta.,5.alpha.,16.alpha.,20S]- |
|---|---|
| Topological Polar Surface Area | 26.7 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 788.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 0.0 |
| Iupac Name | 6-(dimethylamino)-15-[1-(dimethylamino)ethyl]-7,7,12,16-tetramethylpentacyclo[9.7.0.01,3.03,8.012,16]octadec-9-en-14-ol |
| Prediction Hob | 0.0 |
| Xlogp | 5.7 |
| Molecular Formula | C28H48N2O |
| Prediction Swissadme | 0.0 |
| Inchi Key | UVWOWJBPZRXVCO-UHFFFAOYSA-N |
| Fcsp3 | 0.9285714285714286 |
| Logs | -4.349 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.677 |
| Compound Name | 9,19-Cyclopregn-6-en-16-ol, 3,20-bis(dimethylamino)-4,4,14-trimethyl-[3beta,5alpha,16alpha,20S]- |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 428.377 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 428.377 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 428.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.884671000000001 |
| Inchi | InChI=1S/C28H48N2O/c1-18(29(6)7)23-19(31)16-26(5)21-11-10-20-24(2,3)22(30(8)9)12-13-27(20)17-28(21,27)15-14-25(23,26)4/h10-11,18-23,31H,12-17H2,1-9H3 |
| Smiles | CC(C1C(CC2(C1(CCC34C2C=CC5C3(C4)CCC(C5(C)C)N(C)C)C)C)O)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Buxus Papillosa (Plant) Rel Props:Source_db:cmaup_ingredients