Kadcoccilactone G
PubChem CID: 24970760
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | Kadcoccilactone G, 1035130-01-8, KadcoccilactoneG, (1R,2S,5S,8R,12R,14S,17S,18S)-14-hydroxy-18-((1S,2R)-1-hydroxy-1-((2S)-4-methyl-5-oxo-2H-furan-2-yl)propan-2-yl)-6,6,17-trimethyl-7,11,19-trioxahexacyclo(16.2.2.01,17.02,14.05,12.08,12)docosan-10-one, (1R,2S,5S,8R,12R,14S,17S,18S)-14-hydroxy-18-[(1S,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-6,6,17-trimethyl-7,11,19-trioxahexacyclo[16.2.2.01,17.02,14.05,12.08,12]docosan-10-one, CHEMBL507675 |
|---|---|
| Topological Polar Surface Area | 112.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1130.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1R,2S,5S,8R,12R,14S,17S,18S)-14-hydroxy-18-[(1S,2R)-1-hydroxy-1-[(2S)-4-methyl-5-oxo-2H-furan-2-yl]propan-2-yl]-6,6,17-trimethyl-7,11,19-trioxahexacyclo[16.2.2.01,17.02,14.05,12.08,12]docosan-10-one |
| Prediction Hob | 0.0 |
| Xlogp | 2.4 |
| Molecular Formula | C30H42O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | JMGKGIXAJGLKMN-OPKJVIMPSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.197 |
| Rotatable Bond Count | 3.0 |
| Logd | 2.111 |
| Compound Name | Kadcoccilactone G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 530.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 530.288 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 530.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4503796000000015 |
| Inchi | InChI=1S/C30H42O8/c1-16-12-18(36-24(16)33)23(32)17(2)30-11-9-27(15-35-30)20-7-6-19-25(3,4)37-21-13-22(31)38-29(19,21)14-28(20,34)10-8-26(27,30)5/h12,17-21,23,32,34H,6-11,13-15H2,1-5H3/t17-,18+,19+,20+,21-,23+,26+,27-,28+,29-,30+/m1/s1 |
| Smiles | CC1=C[C@H](OC1=O)[C@H]([C@@H](C)[C@@]23CC[C@@]4([C@@]2(CC[C@]5([C@H]4CC[C@@H]6[C@]7(C5)[C@@H](CC(=O)O7)OC6(C)C)O)C)CO3)O |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients