Rubiyunnanin F
PubChem CID: 52948965
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| Compound Synonyms | Rubiyunnanin F, 3-((1S,4R,7S,10S,13S,16S)-10-((4-methoxyphenyl)methyl)-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-24-((2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl)oxy-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)propanamide, 3-[(1S,4R,7S,10S,13S,16S)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]propanamide, CHEMBL1288985 |
|---|---|
| Topological Polar Surface Area | 309.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 70.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1850.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | 3-[(1S,4R,7S,10S,13S,16S)-10-[(4-methoxyphenyl)methyl]-4,9,13,15,29-pentamethyl-2,5,8,11,14,30-hexaoxo-24-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-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]propanamide |
| Prediction Hob | 0.0 |
| Xlogp | 0.1 |
| Molecular Formula | C48H61N7O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YPYSDFAVFSDUFJ-VUYAFSJYSA-N |
| Fcsp3 | 0.4791666666666667 |
| Logs | -3.514 |
| Rotatable Bond Count | 9.0 |
| Logd | 0.111 |
| Compound Name | Rubiyunnanin F |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 975.423 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 975.423 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 976.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.602895714285716 |
| Inchi | InChI=1S/C48H61N7O15/c1-24-42(61)52-31(16-18-38(49)57)46(65)53(3)32(19-26-7-12-29(67-6)13-8-26)44(63)51-25(2)45(64)55(5)34-20-27-9-14-30(15-10-27)68-36-22-28(21-33(43(62)50-24)54(4)47(34)66)11-17-35(36)69-48-41(60)40(59)39(58)37(23-56)70-48/h7-15,17,22,24-25,31-34,37,39-41,48,56,58-60H,16,18-21,23H2,1-6H3,(H2,49,57)(H,50,62)(H,51,63)(H,52,61)/t24-,25+,31+,32+,33+,34+,37-,39-,40+,41-,48-/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@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)CC6=CC=C(C=C6)OC)C)CCC(=O)N |
| Nring | 7.0 |
| Defined Bond Stereocenter Count | 0.0 |
- 1. Outgoing r'ship
FOUND_INto/from Rubia Yunnanensis (Plant) Rel Props:Source_db:cmaup_ingredients