(1R,2R,9R,12R,13R,16S,17R,18S,20S)-16-(dimethylamino)-2,6,7,13,17-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-5-ene-18,20-diol
PubChem CID: 162968900
Connections displayed (default: 10).
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| Topological Polar Surface Area | 46.9 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 30.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 779.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (1R,2R,9R,12R,13R,16S,17R,18S,20S)-16-(dimethylamino)-2,6,7,13,17-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-5-ene-18,20-diol |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C26H44N2O2 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FKTUIAROLJADNJ-ZDRQUAPQSA-N |
| Fcsp3 | 0.9230769230769232 |
| Logs | -4.052 |
| Rotatable Bond Count | 1.0 |
| Logd | 3.22 |
| Compound Name | (1R,2R,9R,12R,13R,16S,17R,18S,20S)-16-(dimethylamino)-2,6,7,13,17-pentamethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-5-ene-18,20-diol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 416.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 416.34 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 416.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.77643 |
| Inchi | InChI=1S/C26H44N2O2/c1-16-20(27(5)6)10-12-23(3)19-9-13-25-15-28(7)17(2)18(25)8-11-24(25,4)22(19)21(29)14-26(16,23)30/h16,19-22,29-30H,8-15H2,1-7H3/t16-,19-,20+,21+,22+,23-,24-,25+,26+/m1/s1 |
| Smiles | C[C@@H]1[C@H](CC[C@]2([C@@]1(C[C@@H]([C@@H]3[C@H]2CC[C@@]45[C@@]3(CCC4=C(N(C5)C)C)C)O)O)C)N(C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alpinia Formosana (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Anisocycla Grandidieri (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Asparagus Setaceus (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Bambusa Tulda (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Bidens Parviflora (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Croton Balsamifer (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Elsholtzia Stauntonii (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Flindersia Australis (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Haemanthus Tigrinus (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Heliotropium Angiospermum (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Papaver Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Piper Hostmannianum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Protea Compacta (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Rubus Moluccanus (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Typhonium Flagelliforme (Plant) Rel Props:Source_db:cmaup_ingredients