methyl 2-[(1R,3S,7R,8S,9R,12S,13S,17R)-13-(furan-3-yl)-17-hydroxy-6,6,8,12,17-pentamethyl-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate
PubChem CID: 101855134
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| Topological Polar Surface Area | 112.0 |
|---|---|
| Hydrogen Bond Donor Count | 1.0 |
| Heavy Atom Count | 35.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 945.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 8.0 |
| Iupac Name | methyl 2-[(1R,3S,7R,8S,9R,12S,13S,17R)-13-(furan-3-yl)-17-hydroxy-6,6,8,12,17-pentamethyl-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate |
| Prediction Hob | 1.0 |
| Xlogp | 2.1 |
| Molecular Formula | C27H36O8 |
| Prediction Swissadme | 1.0 |
| Inchi Key | AJGPLSFXCODLPT-PQNFZEBCSA-N |
| Fcsp3 | 0.7407407407407407 |
| Logs | -4.56 |
| Rotatable Bond Count | 4.0 |
| Logd | 2.592 |
| Compound Name | methyl 2-[(1R,3S,7R,8S,9R,12S,13S,17R)-13-(furan-3-yl)-17-hydroxy-6,6,8,12,17-pentamethyl-5,15-dioxo-2,14-dioxatetracyclo[7.7.1.01,12.03,8]heptadecan-7-yl]acetate |
| Prediction Hob Swissadme | 1.0 |
| Exact Mass | 488.241 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 488.241 |
| Hydrogen Bond Acceptor Count | 8.0 |
| Molecular Weight | 488.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 8.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.021291685714288 |
| Inchi | InChI=1S/C27H36O8/c1-23(2)17(11-20(29)32-6)25(4)16-7-9-24(3)22(15-8-10-33-14-15)34-21(30)13-27(24,26(16,5)31)35-19(25)12-18(23)28/h8,10,14,16-17,19,22,31H,7,9,11-13H2,1-6H3/t16-,17+,19+,22+,24+,25-,26-,27-/m1/s1 |
| Smiles | C[C@@]12CC[C@@H]3[C@]4([C@H](CC(=O)C([C@@H]4CC(=O)OC)(C)C)O[C@]1([C@]3(C)O)CC(=O)O[C@H]2C5=COC=C5)C |
| Nring | 5.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Chukrasia Tabularis (Plant) Rel Props:Source_db:cmaup_ingredients