2-[(1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid
PubChem CID: 44567026
Connections displayed (default: 10).
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| Compound Synonyms | CHEMBL500873 |
|---|---|
| Topological Polar Surface Area | 200.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 43.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1280.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 10.0 |
| Iupac Name | 2-[(1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid |
| Prediction Hob | 0.0 |
| Xlogp | 0.4 |
| Molecular Formula | C30H40O13 |
| Prediction Swissadme | 0.0 |
| Inchi Key | VADAREHOGJXCBD-MLOGEELUSA-N |
| Fcsp3 | 0.7333333333333333 |
| Logs | -3.093 |
| Rotatable Bond Count | 11.0 |
| Logd | 0.121 |
| Compound Name | 2-[(1S,2S,3R,6S,8R,9R,10R,11R,12S,13R)-8-acetyl-3-[(E)-4-acetyloxy-3,4-dimethylpent-2-enoyl]oxy-11,12-dihydroxy-13-methoxycarbonyl-9-methyl-4-oxo-14-oxatetracyclo[8.5.0.01,6.02,13]pentadecan-9-yl]acetic acid |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 608.247 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 608.247 |
| Hydrogen Bond Acceptor Count | 13.0 |
| Molecular Weight | 608.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 10.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -3.145849400000001 |
| Inchi | InChI=1S/C30H40O13/c1-13(27(4,5)43-15(3)32)8-20(36)42-22-18(33)10-16-9-17(14(2)31)28(6,11-19(34)35)23-21(37)25(38)30(26(39)40-7)24(22)29(16,23)12-41-30/h8,16-17,21-25,37-38H,9-12H2,1-7H3,(H,34,35)/b13-8+/t16-,17-,21+,22-,23+,24+,25-,28-,29+,30+/m0/s1 |
| Smiles | C/C(=C\C(=O)O[C@@H]1[C@@H]2[C@@]34CO[C@]2([C@H]([C@@H]([C@@H]3[C@@]([C@@H](C[C@H]4CC1=O)C(=O)C)(C)CC(=O)O)O)O)C(=O)OC)/C(C)(C)OC(=O)C |
| Nring | 4.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Brucea Antidysenterica (Plant) Rel Props:Source_db:cmaup_ingredients