Esulatin B
PubChem CID: 10674964
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| Compound Synonyms | Esulatin B, [(1R,2R,3aR,5R,6E,11R,13R,13aS)-1,2,3a,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate, ((1R,2R,3aR,5R,6E,11R,13R,13aS)-1,2,3a,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta(12)annulen-11-yl) acetate, CHEMBL311751, 188640-75-7 |
|---|---|
| Topological Polar Surface Area | 166.0 |
| Hydrogen Bond Donor Count | 0.0 |
| Heavy Atom Count | 42.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1210.0 |
| Database Name | cmaup_ingredients;npass_chem_all;pubchem |
| Defined Atom Stereocenter Count | 7.0 |
| Uniprot Id | n.a., P08183 |
| Iupac Name | [(1R,2R,3aR,5R,6E,11R,13R,13aS)-1,2,3a,13-tetraacetyloxy-2,5,8,8-tetramethyl-12-methylidene-4,9-dioxo-3,5,10,11,13,13a-hexahydro-1H-cyclopenta[12]annulen-11-yl] acetate |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C30H40O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | DHHVTLZJOAQUPG-HZGNIPQVSA-N |
| Fcsp3 | 0.6333333333333333 |
| Logs | -3.46 |
| Rotatable Bond Count | 10.0 |
| Logd | 1.405 |
| Compound Name | Esulatin B |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 592.252 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 592.252 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 592.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 7.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -4.051355600000003 |
| Inchi | InChI=1S/C30H40O12/c1-15-11-12-28(8,9)23(36)13-22(38-17(3)31)16(2)25(39-18(4)32)24-27(40-19(5)33)29(10,41-20(6)34)14-30(24,26(15)37)42-21(7)35/h11-12,15,22,24-25,27H,2,13-14H2,1,3-10H3/b12-11+/t15-,22-,24+,25+,27-,29-,30-/m1/s1 |
| Smiles | C[C@@H]1/C=C/C(C(=O)C[C@H](C(=C)[C@@H]([C@H]2[C@H]([C@](C[C@@]2(C1=O)OC(=O)C)(C)OC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)(C)C |
| Nring | 2.0 |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Euphorbia Esula (Plant) Rel Props:Source_db:cmaup_ingredients;npass_chem_all