Lancilactone B
PubChem CID: 451864
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| Compound Synonyms | Lancilactone B, 218915-16-3, Indeno(5',4':4,5)cyclohept(1,2-c)oxepin-9(1H)-one, 3-((1S)-1-((2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl)ethyl)-2,3,3a,4,5,11,11a,13b-octahydro-3a,11,11,13b-tetramethyl-, (3R,3aR,11aR,13bR)-, Indeno[5',4':4,5]cyclohept[1,2-c]oxepin-9(1H)-one, 3-[(1S)-1-[(2S)-3,6-dihydro-5-methyl-6-oxo-2H-pyran-2-yl]ethyl]-2,3,3a,4,5,11,11a,13b-octahydro-3a,11,11,13b-tetramethyl-, (3R,3aR,11aR,13bR)-, CHEMBL508418, MDQSFHBMUTXNSK-WJDWYOEMSA-, DTXSID90944489, 3a,11,11,13b-Tetramethyl-3-[1-(5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl]-2,3,3a,4,5,11,11a,13b-octahydroindeno[5',4':4,5]cyclohepta[1,2-c]oxepin-9(1H)-one, InChI=1/C30H38O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-10,12,17,19,22-23,25H,11,13-16H2,1-6H3/t19-,22+,23+,25-,29+,30-/m0/s1 |
|---|---|
| Topological Polar Surface Area | 52.6 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1080.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (9R,13R,16R,17R)-8,8,13,17-tetramethyl-16-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-7-oxatetracyclo[10.7.0.03,9.013,17]nonadeca-1(12),2,4,10-tetraen-6-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.5 |
| Molecular Formula | C30H38O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MDQSFHBMUTXNSK-WJDWYOEMSA-N |
| Fcsp3 | 0.6 |
| Logs | -5.489 |
| Rotatable Bond Count | 2.0 |
| Logd | 4.665 |
| Compound Name | Lancilactone B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 462.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 462.277 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 462.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.658706000000002 |
| Inchi | InChI=1S/C30H38O4/c1-18-7-11-25(33-27(18)32)19(2)22-14-16-30(6)24-10-9-23-20(8-12-26(31)34-28(23,3)4)17-21(24)13-15-29(22,30)5/h7-10,12,17,19,22-23,25H,11,13-16H2,1-6H3/t19-,22+,23+,25-,29+,30-/m0/s1 |
| Smiles | CC1=CC[C@H](OC1=O)[C@@H](C)[C@H]2CC[C@@]3([C@@]2(CCC4=C3C=C[C@@H]5C(=C4)C=CC(=O)OC5(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Lancilimba (Plant) Rel Props:Source_db:cmaup_ingredients