dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41R,42S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,43,45-heptaene-14,35-dicarboxylate
PubChem CID: 162898850
Connections displayed (default: 10).
Loading graph...
| Topological Polar Surface Area | 108.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 68.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2380.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 15.0 |
| Iupac Name | dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41R,42S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,43,45-heptaene-14,35-dicarboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 13.5 |
| Molecular Formula | C60H80O8 |
| Prediction Swissadme | 0.0 |
| Inchi Key | IPICJMATVGQMIL-IYHBLLMHSA-N |
| Fcsp3 | 0.7166666666666667 |
| Logs | -6.731 |
| Rotatable Bond Count | 4.0 |
| Logd | 5.737 |
| Compound Name | dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41R,42S)-24-hydroxy-3,8,11,14,17,20,29,32,35,38,41,46-dodecamethyl-23-oxo-2,25-dioxaundecacyclo[24.20.0.03,24.04,21.07,20.08,17.011,16.028,45.029,42.032,41.033,38]hexatetraconta-1(26),4,6,21,27,43,45-heptaene-14,35-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 928.585 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 928.585 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 929.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 15.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.920504517647055 |
| Inchi | InChI=1S/C60H80O8/c1-35-36-15-17-41-53(6,25-29-57(10)43-33-51(4,47(62)65-13)21-19-49(43,2)23-27-55(41,57)8)38(36)31-40-46(35)68-59(12)37-16-18-42-54(7,39(37)32-45(61)60(59,64)67-40)26-30-58(11)44-34-52(5,48(63)66-14)22-20-50(44,3)24-28-56(42,58)9/h15-18,31-32,41,43-44,64H,19-30,33-34H2,1-14H3/t41-,43-,44-,49-,50-,51-,52-,53+,54+,55-,56-,57+,58+,59+,60-/m1/s1 |
| Smiles | CC1=C2C=C[C@@H]3[C@](C2=CC4=C1O[C@]5(C6=CC=C7[C@](C6=CC(=O)[C@]5(O4)O)(CC[C@@]8([C@@]7(CC[C@@]9([C@H]8C[C@](CC9)(C)C(=O)OC)C)C)C)C)C)(CC[C@@]1([C@@]3(CC[C@@]2([C@H]1C[C@](CC2)(C)C(=O)OC)C)C)C)C |
| Nring | 11.0 |
| 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