Rubiyunnanin E
PubChem CID: 52944621
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| Compound Synonyms | Rubiyunnanin E, 3-((1S,4R,7S,10S,13S,16S)-24-hydroxy-10-((3-hydroxy-4-methoxyphenyl)methyl)-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo(14.12.2.218,21.123,27)tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl)propanoic acid, 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanoic acid, CHEMBL1288984 |
|---|---|
| Topological Polar Surface Area | 244.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1570.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(3-hydroxy-4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-22-oxa-3,6,9,12,15,29-hexazatetracyclo[14.12.2.218,21.123,27]tritriaconta-18,20,23,25,27(31),32-hexaen-7-yl]propanoic acid |
| Prediction Hob | 0.0 |
| Xlogp | 2.2 |
| Molecular Formula | C42H50N6O12 |
| Prediction Swissadme | 0.0 |
| Inchi Key | TYSYMXAEZUPUSF-CDKRWXGESA-N |
| Fcsp3 | 0.4047619047619047 |
| Logs | -3.867 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.838 |
| Compound Name | Rubiyunnanin E |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 830.349 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 830.349 |
| Hydrogen Bond Acceptor Count | 12.0 |
| Molecular Weight | 830.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.789430400000002 |
| Inchi | InChI=1S/C42H50N6O12/c1-22-37(53)45-28(13-16-36(51)52)41(57)46(3)29(18-25-10-15-34(59-6)33(50)20-25)39(55)44-23(2)40(56)48(5)31-17-24-7-11-27(12-8-24)60-35-21-26(9-14-32(35)49)19-30(38(54)43-22)47(4)42(31)58/h7-12,14-15,20-23,28-31,49-50H,13,16-19H2,1-6H3,(H,43,54)(H,44,55)(H,45,53)(H,51,52)/t22-,23+,28+,29+,30+,31+/m1/s1 |
| Smiles | C[C@@H]1C(=O)N[C@H](C(=O)N([C@H](C(=O)N[C@H](C(=O)N([C@H]2CC3=CC=C(C=C3)OC4=C(C=CC(=C4)C[C@@H](C(=O)N1)N(C2=O)C)O)C)C)CC5=CC(=C(C=C5)OC)O)C)CCC(=O)O |
| Nring | 6.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients