Rubiyunnanin G
PubChem CID: 52944622
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| Compound Synonyms | Rubiyunnanin G, (1S,4R,7S,10S,13S,16S)-10-((4-hydroxyphenyl)methyl)-4,7,9,13,15,29-hexamethyl-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-hexaene-2,5,8,11,14,30-hexone, (1S,4R,7S,10S,13S,16S)-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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-hexaene-2,5,8,11,14,30-hexone, CHEMBL1288986 |
|---|---|
| Topological Polar Surface Area | 277.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 65.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1690.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 11.0 |
| Iupac Name | (1S,4R,7S,10S,13S,16S)-10-[(4-hydroxyphenyl)methyl]-4,7,9,13,15,29-hexamethyl-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-hexaene-2,5,8,11,14,30-hexone |
| Prediction Hob | 0.0 |
| Xlogp | 0.9 |
| Molecular Formula | C45H56N6O14 |
| Prediction Swissadme | 0.0 |
| Inchi Key | UFHFLPHMMOIPGN-XIVIBABCSA-N |
| Fcsp3 | 0.4666666666666667 |
| Logs | -3.915 |
| Rotatable Bond Count | 5.0 |
| Logd | 0.424 |
| Compound Name | Rubiyunnanin G |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 904.385 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 904.385 |
| Hydrogen Bond Acceptor Count | 14.0 |
| Molecular Weight | 905.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 11.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.50384327692308 |
| Inchi | InChI=1S/C45H56N6O14/c1-22-39(57)47-23(2)42(60)49(4)30(17-25-7-12-28(53)13-8-25)41(59)48-24(3)43(61)51(6)32-18-26-9-14-29(15-10-26)63-34-20-27(19-31(40(58)46-22)50(5)44(32)62)11-16-33(34)64-45-38(56)37(55)36(54)35(21-52)65-45/h7-16,20,22-24,30-32,35-38,45,52-56H,17-19,21H2,1-6H3,(H,46,58)(H,47,57)(H,48,59)/t22-,23+,24+,30+,31+,32+,35-,36-,37+,38-,45-/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)O)C)C |
| 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