[(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate
PubChem CID: 49864005
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL1214756 |
|---|---|
| Topological Polar Surface Area | 113.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1120.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 4.6 |
| Molecular Formula | C32H48O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | QMPWWBJWTUYRPO-HCEUJBAUSA-N |
| Fcsp3 | 0.8125 |
| Logs | -4.167 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.731 |
| Compound Name | [(5R,7R,8R,9R,10R,13S,17S)-17-[(3S,5R)-5,6-dihydroxy-6-(2-hydroxypropan-2-yl)oxan-3-yl]-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-7-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 544.34 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 544.34 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 544.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -5.832419800000002 |
| Inchi | InChI=1S/C32H48O7/c1-18(33)39-26-16-23-27(2,3)24(34)12-14-30(23,7)22-11-13-29(6)20(9-10-21(29)31(22,26)8)19-15-25(35)32(37,38-17-19)28(4,5)36/h10,12,14,19-20,22-23,25-26,35-37H,9,11,13,15-17H2,1-8H3/t19-,20+,22-,23+,25-,26-,29+,30-,31+,32?/m1/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[C@H]([C@@]4(CC3)C)[C@@H]5C[C@H](C(OC5)(C(C)(C)O)O)O)C)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Austrotaxus Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 2. Outgoing r'ship
FOUND_INto/from Azadirachta Indica (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 3. Outgoing r'ship
FOUND_INto/from Liatris Pycnostachya (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 4. Outgoing r'ship
FOUND_INto/from Liatris Spicata (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 5. Outgoing r'ship
FOUND_INto/from Liatris Squarrosa (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all - 6. Outgoing r'ship
FOUND_INto/from Liatris Tenuifolia (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all