[(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate
PubChem CID: 162659919
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| Compound Synonyms | CHEMBL4763343 |
|---|---|
| Topological Polar Surface Area | 144.0 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1320.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.5 |
| Molecular Formula | C34H48O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DSIJXDINISTSDT-REKRGYSJSA-N |
| Fcsp3 | 0.7352941176470589 |
| Logs | -4.543 |
| Rotatable Bond Count | 8.0 |
| Logd | 2.11 |
| Compound Name | [(3R,8S,9R,10R,13R,14S,16R,17R)-17-[(E,2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxohept-4-en-2-yl]-3-hydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-16-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 600.33 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 600.33 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 600.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.636843800000003 |
| Inchi | InChI=1S/C34H48O9/c1-18(35)42-23-16-31(7)24-12-11-20-21(15-22(37)28(40)30(20,5)6)33(24,9)26(39)17-32(31,8)27(23)34(10,41)25(38)13-14-29(3,4)43-19(2)36/h11,13-14,21,23-24,27-28,40-41H,12,15-17H2,1-10H3/b14-13+/t21-,23-,24+,27+,28+,31+,32-,33+,34+/m1/s1 |
| Smiles | CC(=O)O[C@@H]1C[C@]2([C@@H]3CC=C4[C@H]([C@@]3(C(=O)C[C@@]2([C@H]1[C@](C)(C(=O)/C=C/C(C)(C)OC(=O)C)O)C)C)CC(=O)[C@@H](C4(C)C)O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients