(1'S,7'S,8R,9'S)-4,4,10',10',13'-pentamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione
PubChem CID: 11812622
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | CHEMBL2252930 |
|---|---|
| Topological Polar Surface Area | 71.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | (1'S,7'S,8R,9'S)-4,4,10',10',13'-pentamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C27H33N3O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JPDNNPOSGMWCHG-NNSXXJBVSA-N |
| Fcsp3 | 0.6296296296296297 |
| Logs | -5.162 |
| Rotatable Bond Count | 0.0 |
| Logd | 2.651 |
| Compound Name | (1'S,7'S,8R,9'S)-4,4,10',10',13'-pentamethylspiro[10H-[1,4]dioxepino[2,3-g]indole-8,11'-3,13-diazatetracyclo[5.5.2.01,9.03,7]tetradecane]-9,14'-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 463.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 463.247 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 463.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 4.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.589871835294121 |
| Inchi | InChI=1S/C27H33N3O4/c1-23(2)10-12-33-20-17(34-23)8-7-16-19(20)28-21(31)27(16)14-26-15-30-11-6-9-25(30,22(32)29(26)5)13-18(26)24(27,3)4/h7-8,10,12,18H,6,9,11,13-15H2,1-5H3,(H,28,31)/t18-,25-,26+,27+/m0/s1 |
| Smiles | CC1(C=COC2=C(O1)C=CC3=C2NC(=O)[C@@]34C[C@@]56CN7CCC[C@]7(C[C@H]5C4(C)C)C(=O)N6C)C |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Fissistigma Balansae (Plant) Rel Props:Source_db:cmaup_ingredients