(1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one
PubChem CID: 118715142
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| Compound Synonyms | CHEMBL3338220 |
|---|---|
| Topological Polar Surface Area | 43.7 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 27.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 655.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one |
| Prediction Hob | 1.0 |
| Xlogp | 2.5 |
| Molecular Formula | C22H26N2O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HIJSJXVEJVBFFC-ZPPAPSBDSA-N |
| Fcsp3 | 0.5909090909090909 |
| Logs | -4.196 |
| Rotatable Bond Count | 0.0 |
| Logd | 3.39 |
| Compound Name | (1S,12S,13R,16S,20S,21R)-3,16,23-trimethyl-15,17-dioxa-3,23-diazahexacyclo[10.10.1.02,10.04,9.013,21.016,20]tricosa-2(10),4,6,8-tetraen-18-one |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 366.194 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 366.194 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 366.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.921124866666667 |
| Inchi | InChI=1S/C22H26N2O3/c1-22-16(10-20(25)27-22)13-8-19-21-14(9-18(23(19)2)15(13)11-26-22)12-6-4-5-7-17(12)24(21)3/h4-7,13,15-16,18-19H,8-11H2,1-3H3/t13-,15-,16+,18+,19+,22+/m1/s1 |
| Smiles | C[C@@]12[C@@H](CC(=O)O1)[C@@H]3C[C@H]4C5=C(C[C@@H]([C@@H]3CO2)N4C)C6=CC=CC=C6N5C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Alstonia Angustifolia (Plant) Rel Props:Source_db:cmaup_ingredients