[(1S,2R,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate
PubChem CID: 102258993
Connections displayed (default: 10).
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| Topological Polar Surface Area | 113.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 37.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 994.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 2.6 |
| Molecular Formula | C30H37NO6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | XTNPATOXKYCHLM-FNXBMICLSA-N |
| Fcsp3 | 0.5 |
| Logs | -3.731 |
| Rotatable Bond Count | 5.0 |
| Logd | 2.591 |
| Compound Name | [(1S,2R,3E,5R,7S,9E,11S,14S,15R,16S)-16-benzyl-5-hydroxy-13-(hydroxymethyl)-5,7,14-trimethyl-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9,12-trien-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 507.262 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 507.262 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 507.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -4.509787400000001 |
| Inchi | InChI=1S/C30H37NO6/c1-18-9-8-12-23-16-22(17-32)19(2)26-24(15-21-10-6-5-7-11-21)31-28(35)30(23,26)25(37-20(3)33)13-14-29(4,36)27(18)34/h5-8,10-14,16,18-19,23-26,32,36H,9,15,17H2,1-4H3,(H,31,35)/b12-8+,14-13+/t18-,19+,23-,24-,25+,26-,29+,30+/m0/s1 |
| Smiles | C[C@H]1C/C=C/[C@H]2C=C([C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@](C1=O)(C)O)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)CO |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 2.0 |
- 1. Outgoing r'ship
FOUND_INto/from Achyranthes Obtusifolia (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Achyrocline Tomentosa (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Alhagi Maurorum (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Allium Angulosum (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Anemone Thalictroides (Plant) Rel Props:Source_db:cmaup_ingredients - 6. Outgoing r'ship
FOUND_INto/from Desmodium Pulchellu (Plant) Rel Props:Source_db:cmaup_ingredients - 7. Outgoing r'ship
FOUND_INto/from Erythrophleum Chlorostachys (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 19. Outgoing r'ship
FOUND_INto/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients