[(5R,7R,8R,9R,10R,12S,13S,17R)-7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-12-yl] acetate
PubChem CID: 5319524
Connections displayed (default: 10).
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| Topological Polar Surface Area | 116.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 38.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(5R,7R,8R,9R,10R,12S,13S,17R)-7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.6 |
| Molecular Formula | C30H38O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RNHYCUQLXZYRGU-WMCLMAMVSA-N |
| Fcsp3 | 0.6666666666666666 |
| Logs | -4.259 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.151 |
| Compound Name | [(5R,7R,8R,9R,10R,12S,13S,17R)-7-acetyloxy-17-(2-hydroxy-5-oxo-2H-furan-4-yl)-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-12-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 526.257 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 526.257 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 526.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.068281200000001 |
| Inchi | InChI=1S/C30H38O8/c1-15(31)36-23-14-21-28(5)11-10-22(33)27(3,4)20(28)13-24(37-16(2)32)30(21,7)19-9-8-18(29(19,23)6)17-12-25(34)38-26(17)35/h9-12,18,20-21,23-25,34H,8,13-14H2,1-7H3/t18-,20-,21+,23-,24+,25?,28-,29-,30-/m0/s1 |
| Smiles | CC(=O)O[C@H]1C[C@@H]2[C@]3(C=CC(=O)C([C@@H]3C[C@H]([C@]2(C4=CC[C@H]([C@]14C)C5=CC(OC5=O)O)C)OC(=O)C)(C)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Turraea Parvifolia (Plant) Rel Props:Source_db:cmaup_ingredients