8alpha-Hydroxy carapin
PubChem CID: 46878841
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| Compound Synonyms | 8alpha-hydroxy carapin, CHEMBL1081215 |
|---|---|
| Topological Polar Surface Area | 120.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1030.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Iupac Name | methyl 2-[(1S,2R,5R,6R,11R,13S,16S)-6-(furan-3-yl)-11-hydroxy-1,5,15,15-tetramethyl-8,14,17-trioxo-7-oxatetracyclo[11.3.1.02,11.05,10]heptadec-9-en-16-yl]acetate |
| Nih Violation | False |
| Prediction Hob | 1.0 |
| Xlogp | 1.8 |
| Is Pains | False |
| Molecular Formula | C27H32O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | LBCMMCVJWBRFPN-ZSEHBJNKSA-N |
| Fcsp3 | 0.6296296296296297 |
| Rotatable Bond Count | 4.0 |
| Compound Name | 8alpha-Hydroxy carapin |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 484.21 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 484.21 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 484.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.8513932857142876 |
| Inchi | InChI=1S/C27H32O8/c1-24(2)17(10-19(28)33-5)26(4)16-6-8-25(3)18(27(16,32)12-15(21(24)30)22(26)31)11-20(29)35-23(25)14-7-9-34-13-14/h7,9,11,13,15-17,23,32H,6,8,10,12H2,1-5H3/t15-,16+,17-,23-,25+,26+,27+/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@H](C(C(=O)[C@@H](C4=O)C[C@@]3(C1=CC(=O)O[C@H]2C5=COC=C5)O)(C)C)CC(=O)OC)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Swietenia Mahagoni (Plant) Rel Props:Source_db:cmaup_ingredients