methyl (1R,6S,7S,14R,15R,18S,21R,23R,24S)-6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate
PubChem CID: 101798704
Connections displayed (default: 10).
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| Topological Polar Surface Area | 127.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 53.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1420.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 9.0 |
| Iupac Name | methyl (1R,6S,7S,14R,15R,18S,21R,23R,24S)-6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 8.6 |
| Molecular Formula | C43H56O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | RMRWIBKAEZKNNO-RFDXQDDDSA-N |
| Fcsp3 | 0.6511627906976745 |
| Logs | -5.39 |
| Rotatable Bond Count | 8.0 |
| Logd | 4.14 |
| Compound Name | methyl (1R,6S,7S,14R,15R,18S,21R,23R,24S)-6-(acetyloxymethyl)-7-(4-hydroxy-3,5-dimethoxyphenyl)-1,10,15,18,21,24-hexamethyl-12-oxo-5,8-dioxahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-2,4(9),10-triene-21-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 732.387 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 732.387 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 732.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -9.43529536981132 |
| Inchi | InChI=1S/C43H56O10/c1-23-34-26(19-30-36(23)53-37(31(52-30)22-51-24(2)44)25-17-28(48-8)35(46)29(18-25)49-9)41(5)14-16-43(7)33-21-40(4,38(47)50-10)12-11-39(33,3)13-15-42(43,6)32(41)20-27(34)45/h17-19,31-33,37,46H,11-16,20-22H2,1-10H3/t31-,32-,33+,37-,39+,40+,41-,42+,43-/m0/s1 |
| Smiles | CC1=C2C(=O)C[C@H]3[C@](C2=CC4=C1O[C@H]([C@@H](O4)COC(=O)C)C5=CC(=C(C(=C5)OC)O)OC)(CC[C@@]6([C@@]3(CC[C@@]7([C@H]6C[C@](CC7)(C)C(=O)OC)C)C)C)C |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Artemisia Maritima (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Bupleurum Falcatum (Plant) Rel Props:Source_db:cmaup_ingredients - 3. Outgoing r'ship
FOUND_INto/from Magnolia Officinalis (Plant) Rel Props:Source_db:cmaup_ingredients - 4. Outgoing r'ship
FOUND_INto/from Rheum Maximowiczii (Plant) Rel Props:Source_db:cmaup_ingredients - 5. Outgoing r'ship
FOUND_INto/from Stemona Tuberosa (Plant) Rel Props:Source_db:cmaup_ingredients