[(1S,2R,5R,6R,9S,12S,13S,16R)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-7-yl]-[(1R,2S,5S,6S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-7-yl]methanone
PubChem CID: 163005790
Connections displayed (default: 10).
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| Topological Polar Surface Area | 30.0 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 52.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | [(1S,2R,5R,6R,9S,12S,13S,16R)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-7-yl]-[(1R,2S,5S,6S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-7-yl]methanone |
| Prediction Hob | 0.0 |
| Xlogp | 8.9 |
| Molecular Formula | C47H74N4O |
| Prediction Swissadme | 0.0 |
| Inchi Key | RRHRHNVKUPVKNV-GSYCUJGJSA-N |
| Fcsp3 | 0.8936170212765957 |
| Logs | -6.771 |
| Rotatable Bond Count | 2.0 |
| Logd | 5.958 |
| Compound Name | [(1S,2R,5R,6R,9S,12S,13S,16R)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-7-yl]-[(1R,2S,5S,6S,9R,12S,13R,16S)-16-(dimethylamino)-6,13-dimethyl-7-azapentacyclo[10.8.0.02,9.05,9.013,18]icos-18-en-7-yl]methanone |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 710.586 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 710.586 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 711.1 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.6046432 |
| Inchi | InChI=1S/C47H74N4O/c1-29-37-13-15-41-35-11-9-31-25-33(48(5)6)17-21-44(31,3)39(35)19-23-46(37,41)27-50(29)43(52)51-28-47-24-20-40-36(42(47)16-14-38(47)30(51)2)12-10-32-26-34(49(7)8)18-22-45(32,40)4/h9-10,29-30,33-42H,11-28H2,1-8H3/t29-,30+,33-,34+,35+,36-,37+,38-,39-,40-,41-,42+,44-,45+,46-,47+/m0/s1 |
| Smiles | C[C@@H]1[C@@H]2CC[C@H]3[C@]2(CC[C@H]4[C@@H]3CC=C5[C@]4(CC[C@H](C5)N(C)C)C)CN1C(=O)N6C[C@]78CC[C@H]9[C@H]([C@@H]7CC[C@@H]8[C@@H]6C)CC=C1[C@@]9(CC[C@@H](C1)N(C)C)C |
| Nring | 10.0 |
| 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 Holarrhena Pubescens (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Mentha Suaveolens (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Papaver Hybrid (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Pinus Bungeana (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Piper Hostmannianum (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Protea Compacta (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Rubus Moluccanus (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Typhonium Flagelliforme (Plant) Rel Props:Source_db:cmaup_ingredients