Desmethyllimocin B
PubChem CID: 49864004
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| Compound Synonyms | DESMETHYLLIMOCIN B, ((5R,7R,8R,9R,10R,13S,17S)-17-((3R)-5-hydroxyoxolan-3-yl)-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta(a)phenanthren-7-yl) acetate, [(5R,7R,8R,9R,10R,13S,17S)-17-[(3R)-5-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate, CHEMBL1214755 |
|---|---|
| Topological Polar Surface Area | 89.9 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1010.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(5R,7R,8R,9R,10R,13S,17S)-17-[(3R)-5-hydroxyoxolan-3-yl]-4,4,8,10,13-pentamethyl-3,16-dioxo-6,7,9,11,12,17-hexahydro-5H-cyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.8 |
| Molecular Formula | C28H38O6 |
| Prediction Swissadme | 1.0 |
| Inchi Key | OLDRWPRIFGFBQV-JYPNLMPBSA-N |
| Fcsp3 | 0.75 |
| Logs | -4.501 |
| Rotatable Bond Count | 3.0 |
| Logd | 1.982 |
| Compound Name | Desmethyllimocin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 470.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 470.267 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 470.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.966357200000001 |
| Inchi | InChI=1S/C28H38O6/c1-15(29)34-22-13-19-25(2,3)21(31)8-10-26(19,4)18-7-9-27(5)20(28(18,22)6)12-17(30)24(27)16-11-23(32)33-14-16/h8,10,12,16,18-19,22-24,32H,7,9,11,13-14H2,1-6H3/t16-,18+,19-,22+,23?,24+,26+,27+,28+/m0/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC(=O)[C@H]([C@@]4(CC3)C)[C@H]5CC(OC5)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all