(1S)-13-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol
PubChem CID: 5318535
Connections displayed (default: 10).
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| Topological Polar Surface Area | 69.2 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 26.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 574.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | (1S)-13-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 2.2 |
| Is Pains | False |
| Molecular Formula | C20H19NO5 |
| Prediction Swissadme | 0.0 |
| Inchi Key | URURFJJXWHZUAJ-SYYJFZTOSA-N |
| Fcsp3 | 0.4 |
| Rotatable Bond Count | 0.0 |
| Compound Name | (1S)-13-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-2,4(8),9,14(22),15,17(21)-hexaen-12-ol |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 353.126 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 353.126 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 353.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.7773572615384623 |
| Inchi | InChI=1S/C20H19NO5/c1-20-13-2-3-14-18(26-9-23-14)12(13)7-21-19(20)11-6-16-15(24-8-25-16)4-10(11)5-17(20)22/h2-4,6,17,19,21-22H,5,7-9H2,1H3/t17?,19-,20?/m0/s1 |
| Smiles | CC12[C@H](C3=CC4=C(C=C3CC1O)OCO4)NCC5=C2C=CC6=C5OCO6 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Corydalis Incisa (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Peucedanum Rubricaule (Plant) Rel Props:Source_db:cmaup_ingredients