Norgestimate and Ethinyl Estradiol
PubChem CID: 9571023
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | TRI-SPRINTEC, Tricileste, Ortho Tri-Cyclen, Pramino, Previfem, Sprintec, Tricilest, Tri prevofem, Tri-previfem, Ortho Cylen, Tri Cyclen, Ortho Tri-Cylen, Ortho Tri Lo, TriNessa-28, Cilest, 79871-54-8, Norgestimate / ethinyl estradiol, Ethinylestradiol-norgestimate mixt, Norgestimate-ethinylestradiol mixt, Ethinyl estradiol and norgestimate, Norgestimate and ethinyl estradiol, Estarylla, MonoNessa, Mili, TriNessa, Tri-Estarylla, Tri-lo-sprintec, Mono-Linyah, Tri-Linyah, Tri-Mili, Tri-Lo-Estarylla, Ortho Cyclen-21, Ortho Cyclen-28, [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate, (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol, 18,19-Dinorpregn-4-en-20-yn-3-one, 17-(acetyloxy)-13-ethyl-, 3-oxime, (17alpha)-, mixt. with (17alpha)-19 norpregna-1,3,5(10)-trien-20-yne-3,17-diol, ORTHO Tri Cyclen, Ortho Tri-cyclen Lo, Ortho Tri-cyclen 21, Ortho Tri-cyclen 28, Femynor, Nymyo, VyLibra, Tri Femynor, Tri-Nymyo, Tri-VyLibra, Tri-VyLibra Lo, norgestimate, ethinyl estradiol drug combination, TRI LO SPRINTEC, TRI-LO-LINYAH, TRI-LO-MARZIA, ORTHO TRI CYCLEN Lo, SCHEMBL6382955, ETHINYL ESTRADIOL, NORGESTIMATE |
|---|---|
| Topological Polar Surface Area | 99.4 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 49.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1250.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | [(3E,8R,9S,10R,13S,14S,17R)-13-ethyl-17-ethynyl-3-hydroxyimino-1,2,6,7,8,9,10,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-yl] acetate, (8R,9S,13S,14S,17R)-17-ethynyl-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol |
| Prediction Hob | 0.0 |
| Molecular Formula | C43H55NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | GYMWQLRSSDFGEQ-ADRAWKNSSA-N |
| Fcsp3 | 0.6744186046511628 |
| Logs | -5.01 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.714 |
| Compound Name | Norgestimate and Ethinyl Estradiol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 665.408 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 665.408 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 665.9 |
| Covalent Unit Count | 2.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -8.699685244897962 |
| Inchi | InChI=1S/C23H31NO3.C20H24O2/c1-4-22-12-10-19-18-9-7-17(24-26)14-16(18)6-8-20(19)21(22)11-13-23(22,5-2)27-15(3)25, 1-3-20(22)11-9-18-17-6-4-13-12-14(21)5-7-15(13)16(17)8-10-19(18,20)2/h2,14,18-21,26H,4,6-13H2,1,3H3, 1,5,7,12,16-18,21-22H,4,6,8-11H2,2H3/b24-17+, /t18-,19+,20+,21-,22-,23-, 16-,17-,18+,19+,20+/m01/s1 |
| Smiles | CC[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)OC(=O)C)CCC4=C/C(=N/O)/CC[C@H]34.C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@]2(C#C)O)CCC4=C3C=CC(=C4)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Citrus Aurantium (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Citrus Natsudaidai (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Citrus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Citrus Trifoliata (Plant) Rel Props:Source_db:cmaup_ingredients