methyl (12S)-16,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate
PubChem CID: 162855245
Connections displayed (default: 10).
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| Topological Polar Surface Area | 66.5 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 601.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | methyl (12S)-16,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate |
| Prediction Hob | 1.0 |
| Xlogp | 3.1 |
| Molecular Formula | C21H21NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YUSWPZFYJWNEHE-AWEZNQCLSA-N |
| Fcsp3 | 0.3809523809523809 |
| Logs | -4.821 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.277 |
| Compound Name | methyl (12S)-16,17-dimethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1(20),2(6),7,14,16,18-hexaene-11-carboxylate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 383.137 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 383.137 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 383.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.229522857142858 |
| Inchi | InChI=1S/C21H21NO6/c1-24-15-8-12-6-14-18-11(4-5-22(14)21(23)26-3)7-17-20(28-10-27-17)19(18)13(12)9-16(15)25-2/h7-9,14H,4-6,10H2,1-3H3/t14-/m0/s1 |
| Smiles | COC1=C(C=C2C(=C1)C[C@H]3C4=C2C5=C(C=C4CCN3C(=O)OC)OCO5)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Bursera Simaruba (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Cephalaria Leucantha (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cissus Quadrangularis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Coleus Wulfenioides (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Delphinium Denudatum (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Diplacus Aurantiacus (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Ericameria Laricifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Eupatorium Rebaudianum (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Litsea Cubeba (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Loranthus Longiflorus (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Mentha Incana (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Ormosia Fordiana (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Podocarpus Elatus (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Polanisia Trachysperma (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Polygala Senega (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Solanum Boerhaavii (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Vachellia Karroo (Plant) Rel Props:Source_db:cmaup_ingredients