[(5R,6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-[(2S)-2-methoxy-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-7-yl] 3-methylbut-2-enoate
PubChem CID: 162910955
Connections displayed (default: 10).
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| Topological Polar Surface Area | 99.1 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 39.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1230.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(5R,6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-[(2S)-2-methoxy-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-7-yl] 3-methylbut-2-enoate |
| Prediction Hob | 0.0 |
| Xlogp | 5.4 |
| Molecular Formula | C32H42O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BDOVEZSKAKIKOT-CDESQBQOSA-N |
| Fcsp3 | 0.65625 |
| Logs | -5.042 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.489 |
| Compound Name | [(5R,6R,7S,8R,9R,10R,13S,17R)-6-hydroxy-17-[(2S)-2-methoxy-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-7-yl] 3-methylbut-2-enoate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 538.293 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 538.293 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 538.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.264422200000002 |
| Inchi | InChI=1S/C32H42O7/c1-17(2)15-23(34)38-27-25(35)26-29(3,4)22(33)12-14-31(26,6)21-11-13-30(5)19(9-10-20(30)32(21,27)7)18-16-24(37-8)39-28(18)36/h10,12,14-16,19,21,24-27,35H,9,11,13H2,1-8H3/t19-,21+,24-,25+,26-,27+,30-,31+,32-/m0/s1 |
| Smiles | CC(=CC(=O)O[C@@H]1[C@@H]([C@@H]2[C@](C=CC(=O)C2(C)C)([C@@H]3[C@@]1(C4=CC[C@H]([C@@]4(CC3)C)C5=C[C@H](OC5=O)OC)C)C)O)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Centaurea Sinaica (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Chisocheton Ceramicus (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Cleome Pungens (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Daphniphyllum Angustifolium (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Goniothalamus Giganteus (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Marcetella Moquiniana (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Melia Indica (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Melochia Corchorifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Phalaenopsis Schilleriana (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Stachys Palustris (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Walsura Piscidia (Plant) Rel Props:Source_db:cmaup_ingredients