KadcoccineacidI
PubChem CID: 137661437
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| Compound Synonyms | 2022944-09-6, KadcoccineacidI, Kadcoccine acid I, CHEMBL4100040 |
|---|---|
| Topological Polar Surface Area | 66.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 961.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (Z,6R)-2-methyl-6-[(1S,3S,5R,10S,11S,13S,15R,18R)-6,6,10,18-tetramethyl-14-methylidene-7-oxo-2-oxapentacyclo[9.7.0.01,3.05,10.013,18]octadecan-15-yl]hept-2-enoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 5.9 |
| Molecular Formula | C30H44O4 |
| Prediction Swissadme | 0.0 |
| Inchi Key | CRTRHMKJRCNBKL-UOZDOJFBSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.889 |
| Rotatable Bond Count | 5.0 |
| Logd | 4.383 |
| Compound Name | KadcoccineacidI |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 468.324 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 468.324 |
| Hydrogen Bond Acceptor Count | 4.0 |
| Molecular Weight | 468.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.107603600000003 |
| Inchi | InChI=1S/C30H44O4/c1-17(9-8-10-18(2)26(32)33)20-11-14-29(7)21(19(20)3)15-23-28(6)13-12-24(31)27(4,5)22(28)16-25-30(23,29)34-25/h10,17,20-23,25H,3,8-9,11-16H2,1-2,4-7H3,(H,32,33)/b18-10-/t17-,20-,21+,22+,23+,25+,28+,29-,30-/m1/s1 |
| Smiles | C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@@]2([C@H](C1=C)C[C@@H]3[C@@]24[C@@H](O4)C[C@@H]5[C@@]3(CCC(=O)C5(C)C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients