methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate
PubChem CID: 73354400
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| Compound Synonyms | CHEMBL2368536 |
|---|---|
| Topological Polar Surface Area | 192.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1350.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-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 | 0.4 |
| Is Pains | False |
| Molecular Formula | C30H38O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | SPFPWBZAPXGZPE-KRRRKNKYSA-N |
| Fcsp3 | 0.7 |
| Rotatable Bond Count | 8.0 |
| Compound Name | methyl (1R,2S,3R,6R,8S,12S,13S,14R,15R,16S,17R)-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-12,15,16-trihydroxy-9,13-dimethyl-4,11-dioxo-5,18-dioxapentacyclo[12.5.0.01,6.02,17.08,13]nonadec-9-ene-17-carboxylate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 606.231 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 606.231 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 606.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.331350200000003 |
| Inchi | InChI=1S/C30H38O13/c1-12-8-16(32)23(35)28(6)15(12)10-17-29-11-40-30(26(38)39-7,24(36)19(34)21(28)29)22(29)20(25(37)41-17)42-18(33)9-13(2)27(4,5)43-14(3)31/h8-9,15,17,19-24,34-36H,10-11H2,1-7H3/b13-9+/t15-,17+,19+,20+,21+,22+,23+,24-,28-,29+,30+/m0/s1 |
| Smiles | CC1=CC(=O)[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=C(\C)/C(C)(C)OC(=O)C)(OC5)C(=O)OC)O)O)C)O |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients