[(1R,2R,4R,6S,7S,9R,10R,11R,14S)-6-(furan-3-yl)-9-hydroxy-1,7,11,15,15-pentamethyl-18-oxo-14-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-17-yl] acetate
PubChem CID: 44559603
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| Compound Synonyms | CHEMBL451936 |
|---|---|
| Topological Polar Surface Area | 168.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 45.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1360.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 14.0 |
| Iupac Name | [(1R,2R,4R,6S,7S,9R,10R,11R,14S)-6-(furan-3-yl)-9-hydroxy-1,7,11,15,15-pentamethyl-18-oxo-14-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-17-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.5 |
| Molecular Formula | C34H44O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | NDSRXMGEKMZPCG-BHEWHUDTSA-N |
| Fcsp3 | 0.7058823529411765 |
| Logs | -4.154 |
| Rotatable Bond Count | 5.0 |
| Logd | 3.065 |
| Compound Name | [(1R,2R,4R,6S,7S,9R,10R,11R,14S)-6-(furan-3-yl)-9-hydroxy-1,7,11,15,15-pentamethyl-18-oxo-14-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-3-oxapentacyclo[8.8.0.02,4.02,7.011,16]octadeca-12,16-dien-17-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 628.288 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 628.288 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 628.7 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 14.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -4.4415552222222265 |
| Inchi | InChI=1S/C34H44O11/c1-15-22(37)23(38)24(39)29(42-15)44-20-8-10-31(5)26-19(36)13-32(6)18(17-9-11-41-14-17)12-21-34(32,45-21)33(26,7)28(40)25(43-16(2)35)27(31)30(20,3)4/h8-11,14-15,18-24,26,29,36-39H,12-13H2,1-7H3/t15-,18-,19+,20-,21+,22-,23+,24+,26+,29-,31+,32-,33-,34+/m0/s1 |
| Smiles | C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2C=C[C@@]3([C@H]4[C@@H](C[C@]5([C@@H](C[C@@H]6[C@@]5([C@@]4(C(=O)C(=C3C2(C)C)OC(=O)C)C)O6)C7=COC=C7)C)O)C)O)O)O |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Melia Azedarach (Plant) Rel Props:Source_db:cmaup_ingredients