[(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-16-propanoyloxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] propanoate
PubChem CID: 162669433
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| Compound Synonyms | CHEMBL4789018 |
|---|---|
| Topological Polar Surface Area | 150.0 |
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 48.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-16-propanoyloxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 4.2 |
| Molecular Formula | C38H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NNDCWPOUIIRUDY-HZUZLHAPSA-N |
| Fcsp3 | 0.7894736842105263 |
| Logs | -5.131 |
| Rotatable Bond Count | 13.0 |
| Logd | 3.487 |
| Compound Name | [(2S,8S,9R,10R,13R,14S,16R,17R)-17-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-4,4,9,13,14-pentamethyl-3,11-dioxo-16-propanoyloxy-2,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-2-yl] propanoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 672.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 672.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 672.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.824907200000002 |
| Inchi | InChI=1S/C38H56O10/c1-12-29(42)46-24-18-23-22(34(6,7)32(24)44)14-15-26-35(8)19-25(47-30(43)13-2)31(36(35,9)20-28(41)37(23,26)10)38(11,45)27(40)16-17-33(4,5)48-21(3)39/h14,23-26,31,45H,12-13,15-20H2,1-11H3/t23-,24+,25-,26+,31+,35+,36-,37+,38+/m1/s1 |
| Smiles | CCC(=O)O[C@H]1C[C@@H]2C(=CC[C@@H]3[C@]2(C(=O)C[C@]4([C@]3(C[C@H]([C@@H]4[C@](C)(C(=O)CCC(C)(C)OC(=O)C)O)OC(=O)CC)C)C)C)C(C1=O)(C)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Trichosanthes Cucumeroides (Plant) Rel Props:Source_db:cmaup_ingredients