Emestrin
PubChem CID: 11758256
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| Compound Synonyms | Emestrin, (1R,3S,9S,23S,24R,32R)-19,23,32-trihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.11,4.12,24.112,16.118,22.03,9]dotriaconta-4,7,12(31),13,15,18,20,22(30)-octaene-11,27,29-trione, 97816-62-1, (1R,3S,9S,23S,24R,32R)-19,23,32-trihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo(22.2.2.11,4.12,24.112,16.118,22.03,9)dotriaconta-4,7,12(31),13,15,18,20,22(30)-octaene-11,27,29-trione, (1R,3S,9S,23S,24R,34R)-19,23,34-Trihydroxy-15-methoxy-30-methyl-6,10,17-trioxa-25,26,27,28-tetrathia-2,30-diazaheptacyclo(22.4.2.11,4.12,24.112,16.118,22.03,9)tetratriaconta-4,7,12(33),13,15,18(32),19,21-octaene-11,29,31-trione, (1R,3S,9S,23S,24R,34R)-19,23,34-Trihydroxy-15-methoxy-30-methyl-6,10,17-trioxa-25,26,27,28-tetrathia-2,30-diazaheptacyclo[22.4.2.11,4.12,24.112,16.118,22.03,9]tetratriaconta-4,7,12(33),13,15,18(32),19,21-octaene-11,29,31-trione, 20,24,32-trihydroxy-16-methoxy-29-methyl-6,10,18-trioxa-26,27-dithia-2,29-diazaheptacyclo(23.2.2.11,4.12,25.119,23.03,9.012,17)dotriaconta-4,7,12(17),13,15,19,21,23(31)-octaene-11,28,30-trione, 20,24,32-trihydroxy-16-methoxy-29-methyl-6,10,18-trioxa-26,27-dithia-2,29-diazaheptacyclo[23.2.2.11,4.12,25.119,23.03,9.012,17]dotriaconta-4,7,12(17),13,15,19,21,23(31)-octaene-11,28,30-trione, SCHEMBL1096344, CHEBI:198198 |
|---|---|
| Topological Polar Surface Area | 206.0 |
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 41.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1220.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | (1R,3S,9S,23S,24R,32R)-19,23,32-trihydroxy-15-methoxy-28-methyl-6,10,17-trioxa-25,26-dithia-2,28-diazaheptacyclo[22.2.2.11,4.12,24.112,16.118,22.03,9]dotriaconta-4,7,12(31),13,15,18,20,22(30)-octaene-11,27,29-trione |
| Prediction Hob | 0.0 |
| Xlogp | -0.1 |
| Molecular Formula | C27H22N2O10S2 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UWWYWUMDYAWTKK-YITDFDIYSA-N |
| Fcsp3 | 0.2962962962962963 |
| Logs | -3.504 |
| Rotatable Bond Count | 1.0 |
| Logd | 1.459 |
| Compound Name | Emestrin |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 598.072 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 598.072 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 598.6 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -3.6515735658536617 |
| Inchi | InChI=1S/C27H22N2O10S2/c1-28-24(34)27-22(32)14-11-37-8-7-17-20(14)29(27)25(35)26(28,40-41-27)21(31)12-3-5-15(30)18(9-12)38-19-10-13(23(33)39-17)4-6-16(19)36-2/h3-11,17,20-22,30-32H,1-2H3/t17-,20-,21-,22+,26+,27+/m0/s1 |
| Smiles | CN1C(=O)[C@]23[C@@H](C4=COC=C[C@H]5[C@H]4N2C(=O)[C@@]1([C@H](C6=CC(=C(C=C6)O)OC7=C(C=CC(=C7)C(=O)O5)OC)O)SS3)O |
| Nring | 8.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Peganum Nigellastrum (Plant) Rel Props:Source_db:cmaup_ingredients