(3S,3aR,4S,6S,6aR,7E,10S,12S,13E,15R,15aR)-15-(Acetyloxy)-3,3a,4,5,6,6a,9,10,12,15-decahydro-6-hydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-1H-cycloundec[d]isoindole-1,11(2H)-dione
PubChem CID: 171040461
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| Compound Synonyms | DTXSID401098569, 26399-27-9, (3S,3aR,4S,6S,6aR,7E,10S,12S,13E,15R,15aR)-15-(Acetyloxy)-3,3a,4,5,6,6a,9,10,12,15-decahydro-6-hydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-1H-cycloundec[d]isoindole-1,11(2H)-dione |
|---|---|
| Topological Polar Surface Area | 92.7 |
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 36.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 947.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | [(1R,2R,3E,5S,7S,9E,11R,12S,14S,15R,16S)-16-benzyl-12-hydroxy-5,7,14-trimethyl-13-methylidene-6,18-dioxo-17-azatricyclo[9.7.0.01,15]octadeca-3,9-dien-2-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 3.7 |
| Molecular Formula | C30H37NO5 |
| Prediction Swissadme | 1.0 |
| Inchi Key | YOSIWRQXBHJIKL-RSSOGLFISA-N |
| Fcsp3 | 0.5 |
| Logs | -4.073 |
| Rotatable Bond Count | 4.0 |
| Logd | 3.209 |
| Compound Name | (3S,3aR,4S,6S,6aR,7E,10S,12S,13E,15R,15aR)-15-(Acetyloxy)-3,3a,4,5,6,6a,9,10,12,15-decahydro-6-hydroxy-4,10,12-trimethyl-5-methylene-3-(phenylmethyl)-1H-cycloundec[d]isoindole-1,11(2H)-dione |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 491.267 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 491.267 |
| Hydrogen Bond Acceptor Count | 5.0 |
| Molecular Weight | 491.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 2.0 |
| Esol | -5.147726933333334 |
| Inchi | InChI=1S/C30H37NO5/c1-17-10-9-13-23-28(34)20(4)19(3)26-24(16-22-11-7-6-8-12-22)31-29(35)30(23,26)25(36-21(5)32)15-14-18(2)27(17)33/h6-9,11-15,17-19,23-26,28,34H,4,10,16H2,1-3,5H3,(H,31,35)/b13-9+,15-14+/t17-,18-,19+,23-,24-,25+,26-,28+,30+/m0/s1 |
| Smiles | C[C@H]1C/C=C/[C@H]2[C@@H](C(=C)[C@H]([C@@H]3[C@@]2([C@@H](/C=C/[C@@H](C1=O)C)OC(=O)C)C(=O)N[C@H]3CC4=CC=CC=C4)C)O |
| 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 Goniothalamus Dolichocarpus (Plant) Rel Props:Source_db:cmaup_ingredients - 8. Outgoing r'ship
FOUND_INto/from Guettarda Platypoda (Plant) Rel Props:Source_db:cmaup_ingredients - 9. Outgoing r'ship
FOUND_INto/from Helicia Nilagirica (Plant) Rel Props:Source_db:cmaup_ingredients - 10. Outgoing r'ship
FOUND_INto/from Lobelia Inflata (Plant) Rel Props:Source_db:cmaup_ingredients - 11. Outgoing r'ship
FOUND_INto/from Phaleria Macrocarpa (Plant) Rel Props:Source_db:cmaup_ingredients - 12. Outgoing r'ship
FOUND_INto/from Picea Jezoensis (Plant) Rel Props:Source_db:cmaup_ingredients - 13. Outgoing r'ship
FOUND_INto/from Pistacia Chinensis (Plant) Rel Props:Source_db:cmaup_ingredients - 14. Outgoing r'ship
FOUND_INto/from Pulicaria Insignis (Plant) Rel Props:Source_db:cmaup_ingredients - 15. Outgoing r'ship
FOUND_INto/from Sapium Indicum (Plant) Rel Props:Source_db:cmaup_ingredients - 16. Outgoing r'ship
FOUND_INto/from Taxus Mairei (Plant) Rel Props:Source_db:cmaup_ingredients - 17. Outgoing r'ship
FOUND_INto/from Tecoma Undulata (Plant) Rel Props:Source_db:cmaup_ingredients - 18. Outgoing r'ship
FOUND_INto/from Vernonia Brevifolia (Plant) Rel Props:Source_db:cmaup_ingredients