Kadcoccilactone C
PubChem CID: 24970812
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| Compound Synonyms | Kadcoccilactone C, 1035129-93-1, KadcoccilactoneC, (1S,3R,7R,10S,13S,14R,17S,18R)-1-hydroxy-14-(hydroxymethyl)-9,9,18-trimethyl-17-((1S)-1-((2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl)ethyl)-4,8-dioxapentacyclo(11.7.0.03,7.03,10.014,18)icosan-5-one, (1S,3R,7R,10S,13S,14R,17S,18R)-1-hydroxy-14-(hydroxymethyl)-9,9,18-trimethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one, CHEMBL448238 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,7R,10S,13S,14R,17S,18R)-1-hydroxy-14-(hydroxymethyl)-9,9,18-trimethyl-17-[(1S)-1-[(2S)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-4,8-dioxapentacyclo[11.7.0.03,7.03,10.014,18]icosan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C30H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HHTXECUEDFYGHX-NAQFNSOCSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.566 |
| Rotatable Bond Count | 3.0 |
| Logd | 3.395 |
| Compound Name | Kadcoccilactone C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 516.309 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 516.309 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 516.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.220485000000002 |
| Inchi | InChI=1S/C30H44O7/c1-17-6-7-20(35-25(17)33)18(2)19-10-11-28(16-31)22-9-8-21-26(3,4)36-23-14-24(32)37-30(21,23)15-29(22,34)13-12-27(19,28)5/h6,18-23,31,34H,7-16H2,1-5H3/t18-,19-,20-,21-,22-,23+,27+,28+,29-,30+/m0/s1 |
| Smiles | CC1=CC[C@H](OC1=O)[C@@H](C)[C@@H]2CC[C@@]3([C@@]2(CC[C@]4([C@H]3CC[C@@H]5[C@]6(C4)[C@@H](CC(=O)O6)OC5(C)C)O)C)CO |
| 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