Kadcoccilactone A
PubChem CID: 24970700
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| Compound Synonyms | Kadcoccilactone A, 1035129-89-5, KadcoccilactoneA, (1S,3R,7R,10S,13S,14S,17R,18S)-1,17-dihydroxy-9,9,14,18-tetramethyl-17-((1R)-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,14S,17R,18S)-1,17-dihydroxy-9,9,14,18-tetramethyl-17-[(1R)-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, CHEMBL504455 |
|---|---|
| Topological Polar Surface Area | 102.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1070.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | (1S,3R,7R,10S,13S,14S,17R,18S)-1,17-dihydroxy-9,9,14,18-tetramethyl-17-[(1R)-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 | 3.7 |
| Molecular Formula | C30H44O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SHJXIADUURYPSM-LISQSKDTSA-N |
| Fcsp3 | 0.8666666666666667 |
| Logs | -4.621 |
| Rotatable Bond Count | 2.0 |
| Logd | 2.918 |
| Compound Name | Kadcoccilactone A |
| 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 | -5.273885000000002 |
| Inchi | InChI=1S/C30H44O7/c1-17-7-8-19(35-24(17)32)18(2)30(34)14-11-26(5)21-10-9-20-25(3,4)36-22-15-23(31)37-29(20,22)16-28(21,33)13-12-27(26,30)6/h7,18-22,33-34H,8-16H2,1-6H3/t18-,19+,20+,21+,22-,26+,27+,28+,29-,30-/m1/s1 |
| Smiles | CC1=CC[C@H](OC1=O)[C@@H](C)[C@@]2(CC[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)C)O |
| 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