(12S)-7,15,16,17-tetramethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene
PubChem CID: 162919231
Connections displayed (default: 10).
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| Topological Polar Surface Area | 67.4 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 28.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 563.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (12S)-7,15,16,17-tetramethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene |
| Prediction Hob | 1.0 |
| Xlogp | 2.7 |
| Molecular Formula | C21H23NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | CBDDDWACOGBURC-ZDUSSCGKSA-N |
| Fcsp3 | 0.4285714285714285 |
| Logs | -1.9 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.623 |
| Compound Name | (12S)-7,15,16,17-tetramethoxy-3,5-dioxa-11-azapentacyclo[10.7.1.02,6.08,20.014,19]icosa-1,6,8(20),14,16,18-hexaene |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 385.153 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 385.153 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 385.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.996322057142859 |
| Inchi | InChI=1S/C21H23NO6/c1-23-14-8-11-12(18(25-3)19(14)26-4)7-13-15-10(5-6-22-13)17(24-2)21-20(16(11)15)27-9-28-21/h8,13,22H,5-7,9H2,1-4H3/t13-/m0/s1 |
| Smiles | COC1=C(C(=C2C[C@H]3C4=C(CCN3)C(=C5C(=C4C2=C1)OCO5)OC)OC)OC |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Phillyrea Latifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Verbena Littoralis (Plant) Rel Props:Source_db:cmaup_ingredients