(4aR,5S,6R,8aR)-5-[2-[(1R,2R,6S,9R,11S,13R,14S,17S,18S)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.02,6.02,17.06,14.09,13]henicosa-15,19-dien-20-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid
PubChem CID: 162966717
Connections displayed (default: 10).
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| Topological Polar Surface Area | 95.2 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 47.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1500.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 13.0 |
| Iupac Name | (4aR,5S,6R,8aR)-5-[2-[(1R,2R,6S,9R,11S,13R,14S,17S,18S)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.02,6.02,17.06,14.09,13]henicosa-15,19-dien-20-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.6 |
| Is Pains | False |
| Molecular Formula | C40H50O7 |
| Prediction Swissadme | 0.0 |
| Inchi Key | HLWXOXRRWFGBKK-SKWFETBXSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 5.0 |
| Compound Name | (4aR,5S,6R,8aR)-5-[2-[(1R,2R,6S,9R,11S,13R,14S,17S,18S)-11-(furan-3-yl)-9,13-dimethyl-3-oxo-4,10,21-trioxahexacyclo[16.2.1.02,6.02,17.06,14.09,13]henicosa-15,19-dien-20-yl]ethyl]-5,6,8a-trimethyl-3,4,4a,6,7,8-hexahydronaphthalene-1-carboxylic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 642.356 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 642.356 |
| Hydrogen Bond Acceptor Count | 7.0 |
| Molecular Weight | 642.8 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 13.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.744888004255322 |
| Inchi | InChI=1S/C40H50O7/c1-23-11-14-36(3)27(33(41)42)7-6-8-30(36)35(23,2)15-12-24-19-28-26-9-10-31-37(4)20-29(25-13-18-44-21-25)47-38(37,5)16-17-39(31)22-45-34(43)40(26,39)32(24)46-28/h7,9-10,13,18-19,21,23,26,28-32H,6,8,11-12,14-17,20,22H2,1-5H3,(H,41,42)/t23-,26-,28+,29+,30-,31-,32-,35+,36+,37-,38-,39+,40-/m1/s1 |
| Smiles | C[C@@H]1CC[C@@]2([C@@H]([C@@]1(C)CCC3=C[C@H]4[C@H]5C=C[C@@H]6[C@]7(C[C@H](O[C@@]7(CC[C@@]68[C@]5([C@@H]3O4)C(=O)OC8)C)C9=COC=C9)C)CCC=C2C(=O)O)C |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Aconitum Brachypodum (Plant) Rel Props:Source_db:cmaup_ingredients