(4S,7R,10S,11R,12R,13S,14S,17R)-9-(hydroxymethyl)-17-methyl-6,15-dioxahexacyclo[12.2.2.14,7.110,13.01,12.04,11]icos-8-ene-5,16-dione
PubChem CID: 145952885
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| Compound Synonyms | CHEMBL4166226 |
|---|---|
| Topological Polar Surface Area | 72.8 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 25.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 728.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | (4S,7R,10S,11R,12R,13S,14S,17R)-9-(hydroxymethyl)-17-methyl-6,15-dioxahexacyclo[12.2.2.14,7.110,13.01,12.04,11]icos-8-ene-5,16-dione |
| Prediction Hob | 1.0 |
| Xlogp | 1.1 |
| Molecular Formula | C20H24O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FPXALUQHBCYJFN-QKJSGCKFSA-N |
| Fcsp3 | 0.8 |
| Logs | -4.069 |
| Rotatable Bond Count | 1.0 |
| Logd | 2.706 |
| Compound Name | (4S,7R,10S,11R,12R,13S,14S,17R)-9-(hydroxymethyl)-17-methyl-6,15-dioxahexacyclo[12.2.2.14,7.110,13.01,12.04,11]icos-8-ene-5,16-dione |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 344.162 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 344.162 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 344.4 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -2.5771234000000005 |
| Inchi | InChI=1S/C20H24O5/c1-9-4-14-13-6-12-10(8-21)5-11-7-19(17(22)24-11)2-3-20(9,18(23)25-14)16(13)15(12)19/h5,9,11-16,21H,2-4,6-8H2,1H3/t9-,11+,12-,13-,14+,15-,16+,19+,20?/m1/s1 |
| Smiles | C[C@@H]1C[C@H]2[C@H]3C[C@H]4[C@@H]5[C@H]3C1(CC[C@]56C[C@H](C=C4CO)OC6=O)C(=O)O2 |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Cephalotaxus Sinensis (Plant) Rel Props:Source_db:cmaup_ingredients