Rubiyunnanin D
PubChem CID: 52944620
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| Compound Synonyms | Rubiyunnanin D, 3-((1S,4R,7S,10S,13S,16S)-24-hydroxy-10-((4-hydroxyphenyl)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-[(4-hydroxyphenyl)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, CHEMBL1288983 |
|---|---|
| Topological Polar Surface Area | 235.0 |
| Hydrogen Bond Donor Count | 6.0 |
| Heavy Atom Count | 58.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1510.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-hydroxyphenyl)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 | C41H48N6O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ATLDLNZCKIPECG-XMPIZRASSA-N |
| Fcsp3 | 0.3902439024390244 |
| Logs | -4.016 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.693 |
| Compound Name | Rubiyunnanin D |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 800.338 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 800.338 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 800.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.695824372413794 |
| Inchi | InChI=1S/C41H48N6O11/c1-22-36(52)44-29(15-17-35(50)51)40(56)45(3)30(18-24-6-11-27(48)12-7-24)38(54)43-23(2)39(55)47(5)32-19-25-8-13-28(14-9-25)58-34-21-26(10-16-33(34)49)20-31(37(53)42-22)46(4)41(32)57/h6-14,16,21-23,29-32,48-49H,15,17-20H2,1-5H3,(H,42,53)(H,43,54)(H,44,52)(H,50,51)/t22-,23+,29+,30+,31+,32+/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)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