dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41R,42R,44S)-24-hydroxy-44-methoxy-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),4,6,21,27,45-hexaene-14,35-dicarboxylate
PubChem CID: 21673607
Connections displayed (default: 10).
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| Topological Polar Surface Area | 118.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 2390.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 16.0 |
| Iupac Name | dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41R,42R,44S)-24-hydroxy-44-methoxy-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),4,6,21,27,45-hexaene-14,35-dicarboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 13.0 |
| Is Pains | False |
| Molecular Formula | C61H84O9 |
| Prediction Swissadme | 0.0 |
| Inchi Key | FYCWVDRRYFLYBN-ZJBBWQQLSA-N |
| Fcsp3 | 0.7540983606557377 |
| Rotatable Bond Count | 5.0 |
| Compound Name | dimethyl (3S,8S,11S,14R,16R,17S,20R,24S,29R,32S,33R,35R,38S,41R,42R,44S)-24-hydroxy-44-methoxy-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),4,6,21,27,45-hexaene-14,35-dicarboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 960.612 |
| Formal Charge | 0.0 |
| Brenk Violation | False |
| Monoisotopic Mass | 960.612 |
| Hydrogen Bond Acceptor Count | 9.0 |
| Molecular Weight | 961.3 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 16.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -13.71109937142857 |
| Inchi | InChI=1S/C61H84O9/c1-35-46-38(55(7)25-29-59(11)44-34-53(5,49(64)68-15)21-19-51(44,3)23-27-57(59,9)42(55)32-39(46)66-13)30-40-47(35)70-60(12)36-16-17-41-54(6,37(36)31-45(62)61(60,65)69-40)24-28-58(10)43-33-52(4,48(63)67-14)20-18-50(43,2)22-26-56(41,58)8/h16-17,30-31,39,42-44,65H,18-29,32-34H2,1-15H3/t39-,42-,43+,44+,50+,51+,52+,53+,54-,55-,56+,57+,58-,59-,60-,61+/m0/s1 |
| Smiles | CC1=C2[C@H](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)OC |
| 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