N-[(7S,7bS,10aR)-5,6,7,7b,8,10a-Hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl]acetamide
PubChem CID: 6713941
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | gamma-Lumicolchicine, 6901-14-0, Acetamide,N-[(7S,7bS,10aR)-5,6,7,7b,8,10a-hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl]-, beta-Lumicolchicine, N-[(7S,7bS,10aR)-5,6,7,7b,8,10a-Hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl]acetamide, gamma-Lumicolchicin, N-((7S,7bS,10aR)-5,6,7,7b,8,10a-Hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo(a)cyclopenta(3,4)cyclobuta(1,2-c)cyclohepten-7-yl)acetamide, Prestwick0_000453, Prestwick1_000453, Prestwick2_000453, SPBio_002465, N232M2DC3A, SCHEMBL19327227, EX-A7757X, DTXSID901102123, HMS1569K08, AKOS040751890, HY-124479A, COLCHICINE IMPURITY G [EP IMPURITY], CS-0108216, NS00094412, G77024, Acetamide, N-[(7S,7bS,10aR)-5,6,7,7b,8,10a-hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl]- |
|---|---|
| Topological Polar Surface Area | 83.1 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 29.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 758.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 3.0 |
| Iupac Name | N-[(10S,12S,16R)-3,4,5,14-tetramethoxy-13-oxo-10-tetracyclo[9.5.0.02,7.012,16]hexadeca-1(11),2,4,6,14-pentaenyl]acetamide |
| Prediction Hob | 1.0 |
| Xlogp | 1.3 |
| Molecular Formula | C22H25NO6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | VKPVZFOUXUQJMW-LXIYXOSZSA-N |
| Fcsp3 | 0.4545454545454545 |
| Logs | -2.608 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.926 |
| Compound Name | N-[(7S,7bS,10aR)-5,6,7,7b,8,10a-Hexahydro-1,2,3,9-tetramethoxy-8-oxobenzo[a]cyclopenta[3,4]cyclobuta[1,2-c]cyclohepten-7-yl]acetamide |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 399.168 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 399.168 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 399.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 3.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.286250048275863 |
| Inchi | InChI=1S/C22H25NO6/c1-10(24)23-13-7-6-11-8-15(27-3)21(28-4)22(29-5)16(11)17-12-9-14(26-2)20(25)18(12)19(13)17/h8-9,12-13,18H,6-7H2,1-5H3,(H,23,24)/t12-,13-,18-/m0/s1 |
| Smiles | CC(=O)N[C@H]1CCC2=CC(=C(C(=C2C3=C1[C@@H]4[C@H]3C=C(C4=O)OC)OC)OC)OC |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Dalbergia Melanoxylon (Plant) Rel Props:Source_db:cmaup_ingredients