[(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate
PubChem CID: 5320160
Connections displayed (default: 10).
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| Topological Polar Surface Area | 147.0 |
|---|---|
| Hydrogen Bond Donor Count | 2.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1170.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 4.0 |
| Iupac Name | [(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate |
| Prediction Hob | 0.0 |
| Xlogp | 2.0 |
| Molecular Formula | C30H36O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YRGKNTFWWADMBW-ZYOVXROMSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -4.514 |
| Rotatable Bond Count | 5.0 |
| Logd | 1.887 |
| Compound Name | [(2S,9R,13S,17S)-4,13-dihydroxy-15-methoxy-2,6,14,17-tetramethyl-3,11-dioxo-10-oxatetracyclo[7.7.1.02,7.013,17]heptadec-14-en-16-yl] 7-methoxy-1,3-benzodioxole-5-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 572.226 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 572.226 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 572.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 9.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.434756082926832 |
| Inchi | InChI=1S/C30H36O11/c1-13-7-17(31)26(33)28(3)16(13)10-20-29(4)25(28)24(22(37-6)14(2)30(29,35)11-21(32)40-20)41-27(34)15-8-18(36-5)23-19(9-15)38-12-39-23/h8-9,13,16-17,20,24-25,31,35H,7,10-12H2,1-6H3/t13?,16?,17?,20-,24?,25?,28+,29-,30-/m1/s1 |
| Smiles | CC1CC(C(=O)[C@]2(C1C[C@@H]3[C@@]4(C2C(C(=C([C@@]4(CC(=O)O3)O)C)OC)OC(=O)C5=CC6=C(C(=C5)OC)OCO6)C)C)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Celastrus Angulatus (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Picrasma Quassioides (Plant) Rel Props:Source_db:cmaup_ingredients