1,3-bis[(23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one
PubChem CID: 101609071
Connections displayed (default: 10).
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| Topological Polar Surface Area | 97.4 |
|---|---|
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 54.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1330.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 2.0 |
| Iupac Name | 1,3-bis[(23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one |
| Prediction Hob | 1.0 |
| Xlogp | 7.7 |
| Molecular Formula | C43H32N2O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NIQFOSSBJJDEES-FIRIVFDPSA-N |
| Fcsp3 | 0.2325581395348837 |
| Logs | -10.28 |
| Rotatable Bond Count | 4.0 |
| Logd | 4.292 |
| Compound Name | 1,3-bis[(23R)-24-methyl-5,7,18,20-tetraoxa-24-azahexacyclo[11.11.0.02,10.04,8.014,22.017,21]tetracosa-1(13),2,4(8),9,11,14(22),15,17(21)-octaen-23-yl]propan-2-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 720.211 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 720.211 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 720.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 2.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.31516931851852 |
| Inchi | InChI=1S/C43H32N2O9/c1-44-30(38-24(7-9-32-42(38)53-19-47-32)26-5-3-21-11-34-36(51-17-49-34)15-28(21)40(26)44)13-23(46)14-31-39-25(8-10-33-43(39)54-20-48-33)27-6-4-22-12-35-37(52-18-50-35)16-29(22)41(27)45(31)2/h3-12,15-16,30-31H,13-14,17-20H2,1-2H3/t30-,31-/m1/s1 |
| Smiles | CN1[C@@H](C2=C(C=CC3=C2OCO3)C4=C1C5=CC6=C(C=C5C=C4)OCO6)CC(=O)C[C@@H]7C8=C(C=CC9=C8OCO9)C1=C(N7C)C2=CC3=C(C=C2C=C1)OCO3 |
| Nring | 12.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chelidonium Majus (Plant) Rel Props:Source_db:cmaup_ingredients