methyl (1R,2S,3R,6R,8R,11S,12S,13S,14R,15R,16S,17S)-3-acetyloxy-11,12,15,16-tetrahydroxy-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
PubChem CID: 162918620
Connections displayed (default: 10).
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| Topological Polar Surface Area | 169.0 |
|---|---|
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 34.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 978.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8R,11S,12S,13S,14R,15R,16S,17S)-3-acetyloxy-11,12,15,16-tetrahydroxy-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | -1.3 |
| Is Pains | False |
| Molecular Formula | C23H30O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TWCMVXMQHSVIOJ-DSDQALHTSA-N |
| Fcsp3 | 0.782608695652174 |
| Rotatable Bond Count | 4.0 |
| Compound Name | methyl (1R,2S,3R,6R,8R,11S,12S,13S,14R,15R,16S,17S)-3-acetyloxy-11,12,15,16-tetrahydroxy-9,13-dimethyl-4-oxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 482.179 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 482.179 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 482.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -1.7546884000000011 |
| Inchi | InChI=1S/C23H30O11/c1-8-5-11(25)17(27)21(3)10(8)6-12-22-7-32-23(20(30)31-4,18(28)13(26)15(21)22)16(22)14(19(29)34-12)33-9(2)24/h5,10-18,25-28H,6-7H2,1-4H3/t10-,11+,12-,13-,14-,15-,16-,17-,18+,21+,22-,23+/m1/s1 |
| Smiles | CC1=C[C@@H]([C@H]([C@]2([C@@H]1C[C@@H]3[C@]45[C@@H]2[C@H]([C@@H]([C@]([C@@H]4[C@H](C(=O)O3)OC(=O)C)(OC5)C(=O)OC)O)O)C)O)O |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Javanica (Plant) Rel Props:Source_db:cmaup_ingredients