Kadcoccilactone D
PubChem CID: 24970758
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| Compound Synonyms | Kadcoccilactone D, 1035129-95-3, KadcoccilactoneD, ((1S,3R,7R,10S,13S,17S,18R)-9,9,18-trimethyl-17-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-5-oxo-4,8-dioxapentacyclo(11.7.0.03,7.03,10.014,18)icos-14-en-1-yl) formate, (1R,3S,7S,10R,13R,17R,18S)-9,9,18-Trimethyl-17-((1R)-1-((2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl)ethyl)-5-oxo-4,8-dioxapentacyclo(11.7.0.0,.0,.0,)icos-14-en-1-yl formic acid, (1R,3S,7S,10R,13R,17R,18S)-9,9,18-Trimethyl-17-[(1R)-1-[(2R)-5-methyl-6-oxo-3,6-dihydro-2H-pyran-2-yl]ethyl]-5-oxo-4,8-dioxapentacyclo[11.7.0.0,.0,.0,]icos-14-en-1-yl formic acid, [(1S,3R,7R,10S,13S,17S,18R)-9,9,18-trimethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-oxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-1-yl] formate, CHEMBL444777 |
|---|---|
| Topological Polar Surface Area | 88.1 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1090.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1S,3R,7R,10S,13S,17S,18R)-9,9,18-trimethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-5-oxo-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icos-14-en-1-yl] formate |
| Prediction Hob | 0.0 |
| Xlogp | 4.4 |
| Molecular Formula | C30H40O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DIHUZAOBXDBVJR-LVRUNCTKSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -5.218 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.654 |
| Compound Name | Kadcoccilactone D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 512.277 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 512.277 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 512.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.551586600000002 |
| Inchi | InChI=1S/C30H40O7/c1-17-6-10-22(35-26(17)33)18(2)19-7-8-20-21-9-11-23-27(3,4)36-24-14-25(32)37-30(23,24)15-29(21,34-16-31)13-12-28(19,20)5/h6,8,16,18-19,21-24H,7,9-15H2,1-5H3/t18-,19-,21-,22-,23-,24+,28+,29-,30+/m0/s1 |
| Smiles | CC1=CC[C@H](OC1=O)[C@@H](C)[C@@H]2CC=C3[C@@]2(CC[C@]4([C@H]3CC[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)OC=O)C |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients