Rubiyunnanin H
PubChem CID: 52942230
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| Compound Synonyms | Rubiyunnanin H, (1S,4R,7S,10S,13S,16S,28S)-28-hydroxy-10-((4-methoxyphenyl)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,28S)-28-hydroxy-10-[(4-methoxyphenyl)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, CHEMBL1288987 |
|---|---|
| Topological Polar Surface Area | 286.0 |
| Hydrogen Bond Donor Count | 8.0 |
| Heavy Atom Count | 67.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1750.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 12.0 |
| Iupac Name | (1S,4R,7S,10S,13S,16S,28S)-28-hydroxy-10-[(4-methoxyphenyl)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 | 0.1 |
| Molecular Formula | C46H58N6O15 |
| Prediction Swissadme | 0.0 |
| Inchi Key | ZDSCVBHZIXKZSG-DMUSRQITSA-N |
| Fcsp3 | 0.4782608695652174 |
| Logs | -3.255 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.396 |
| Compound Name | Rubiyunnanin H |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 934.396 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 934.396 |
| Hydrogen Bond Acceptor Count | 15.0 |
| Molecular Weight | 935.0 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 12.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.1201873701492575 |
| Inchi | InChI=1S/C46H58N6O15/c1-22-40(58)48-23(2)43(61)50(4)30(18-25-8-13-28(64-7)14-9-25)41(59)49-24(3)44(62)51(5)31-19-26-10-15-29(16-11-26)65-33-20-27(36(54)35(42(60)47-22)52(6)45(31)63)12-17-32(33)66-46-39(57)38(56)37(55)34(21-53)67-46/h8-17,20,22-24,30-31,34-39,46,53-57H,18-19,21H2,1-7H3,(H,47,60)(H,48,58)(H,49,59)/t22-,23+,24+,30+,31+,34-,35+,36+,37-,38+,39-,46-/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@@H]([C@@H](C(=O)N1)N(C2=O)C)O)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)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