KadcoccineacidG
PubChem CID: 137644632
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| Compound Synonyms | 2022944-07-4, KadcoccineacidG, Kadcoccine acid G, CHEMBL4087975 |
|---|---|
| Topological Polar Surface Area | 46.5 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 925.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | (2S)-2-[(2R)-2-[(3R,4aR,6bR,9R,10aS,11aS,11bR)-3-hydroxy-4,4,6b,11b-tetramethyl-10-methylidene-2,3,4a,5,7,8,9,10a,11,11a-decahydro-1H-benzo[a]fluoren-9-yl]propyl]-4-methyl-2H-furan-5-one |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Molecular Formula | C30H44O3 |
| Prediction Swissadme | 0.0 |
| Inchi Key | MYJZULRZDSHOPG-PIEGEIFMSA-N |
| Fcsp3 | 0.7666666666666667 |
| Logs | -5.782 |
| Rotatable Bond Count | 3.0 |
| Logd | 5.039 |
| Compound Name | KadcoccineacidG |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.329 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 452.329 |
| Hydrogen Bond Acceptor Count | 3.0 |
| Molecular Weight | 452.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.600309800000002 |
| Inchi | InChI=1S/C30H44O3/c1-17(14-20-15-18(2)27(32)33-20)21-10-12-29(6)22-8-9-25-28(4,5)26(31)11-13-30(25,7)24(22)16-23(29)19(21)3/h8,15,17,20-21,23-26,31H,3,9-14,16H2,1-2,4-7H3/t17-,20+,21-,23+,24-,25+,26-,29+,30-/m1/s1 |
| Smiles | CC1=C[C@@H](OC1=O)C[C@@H](C)[C@H]2CC[C@@]3([C@H](C2=C)C[C@@H]4C3=CC[C@@H]5[C@@]4(CC[C@H](C5(C)C)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Kadsura Coccinea (Plant) Rel Props:Source_db:cmaup_ingredients