Ceramicine F
PubChem CID: 51041020
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| Compound Synonyms | Ceramicine F, (4R,5S,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,8,10,13-tetramethyl-1-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta(a)phenanthrene-4-carbaldehyde, (4R,5S,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,8,10,13-tetramethyl-1-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-4-carbaldehyde, CHEMBL2335024 |
|---|---|
| Topological Polar Surface Area | 87.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 31.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 877.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Uniprot Id | n.a. |
| Iupac Name | (4R,5S,6R,7S,8R,9S,10R,13S,17R)-17-(furan-3-yl)-6,7-dihydroxy-4,8,10,13-tetramethyl-1-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthrene-4-carbaldehyde |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C26H32O5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | FMPMGORTBBATND-RTBHCFDSSA-N |
| Fcsp3 | 0.6153846153846154 |
| Logs | -4.241 |
| Rotatable Bond Count | 2.0 |
| Logd | 1.401 |
| Compound Name | Ceramicine F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 424.225 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 424.225 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 424.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.242384238709679 |
| Inchi | InChI=1S/C26H32O5/c1-23(14-27)10-8-19(28)26(4)18-7-11-24(2)16(15-9-12-31-13-15)5-6-17(24)25(18,3)22(30)20(29)21(23)26/h6,8-10,12-14,16,18,20-22,29-30H,5,7,11H2,1-4H3/t16-,18-,20+,21-,22+,23-,24-,25-,26-/m0/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@@]4([C@@H]([C@H]([C@H]([C@]3(C1=CC[C@H]2C5=COC=C5)C)O)O)[C@](C=CC4=O)(C)C=O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all