Rubiyunnanin C
PubChem CID: 50915211
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| Compound Synonyms | Rubiyunnanin C, methyl 3-((1S,4R,7S,10S,13S,16S)-24-hydroxy-10-((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)propanoate, methyl 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(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]propanoate, CHEMBL1288982 |
|---|---|
| Topological Polar Surface Area | 213.0 |
| Hydrogen Bond Donor Count | 4.0 |
| Heavy Atom Count | 60.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1550.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | methyl 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(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]propanoate |
| Prediction Hob | 0.0 |
| Xlogp | 2.8 |
| Molecular Formula | C43H52N6O11 |
| Prediction Swissadme | 0.0 |
| Inchi Key | LGZQUONMJBBEDW-DETZFJOKSA-N |
| Fcsp3 | 0.4186046511627907 |
| Logs | -3.721 |
| Rotatable Bond Count | 7.0 |
| Logd | 1.576 |
| Compound Name | Rubiyunnanin C |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 828.369 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 828.369 |
| Hydrogen Bond Acceptor Count | 11.0 |
| Molecular Weight | 828.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -7.139604000000001 |
| Inchi | InChI=1S/C43H52N6O11/c1-24-38(52)46-31(17-19-37(51)59-7)42(56)47(3)32(20-26-8-13-29(58-6)14-9-26)40(54)45-25(2)41(55)49(5)34-21-27-10-15-30(16-11-27)60-36-23-28(12-18-35(36)50)22-33(39(53)44-24)48(4)43(34)57/h8-16,18,23-25,31-34,50H,17,19-22H2,1-7H3,(H,44,53)(H,45,54)(H,46,52)/t24-,25+,31+,32+,33+,34+/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)C)CCC(=O)OC |
| 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