RA-Xxiv
PubChem CID: 24881308
Connections displayed (default: 10).
Loading graph...
| Compound Synonyms | RA-XXIV, CHEMBL1288989, 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]propanamide |
|---|---|
| Topological Polar Surface Area | 230.0 |
| Hydrogen Bond Donor Count | 5.0 |
| Heavy Atom Count | 59.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 1530.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 6.0 |
| Iupac Name | 3-[(1S,4R,7S,10S,13S,16S)-24-hydroxy-10-[(4-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]propanamide |
| Prediction Hob | 0.0 |
| Xlogp | 1.9 |
| Molecular Formula | C42H51N7O10 |
| Prediction Swissadme | 0.0 |
| Inchi Key | YICIGXQVVJHRDG-YQPHQQCRSA-N |
| Fcsp3 | 0.4047619047619047 |
| Logs | -3.638 |
| Rotatable Bond Count | 6.0 |
| Logd | 0.954 |
| Compound Name | RA-Xxiv |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 813.37 |
| Formal Charge | 0.0 |
| Monoisotopic Mass | 813.37 |
| Hydrogen Bond Acceptor Count | 10.0 |
| Molecular Weight | 813.9 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 6.0 |
| Total Bond Stereocenter Count | 0.0 |
| Esol | -6.965098511864409 |
| Inchi | InChI=1S/C42H51N7O10/c1-23-37(52)46-30(16-18-36(43)51)41(56)47(3)31(19-25-7-12-28(58-6)13-8-25)39(54)45-24(2)40(55)49(5)33-20-26-9-14-29(15-10-26)59-35-22-27(11-17-34(35)50)21-32(38(53)44-23)48(4)42(33)57/h7-15,17,22-24,30-33,50H,16,18-21H2,1-6H3,(H2,43,51)(H,44,53)(H,45,54)(H,46,52)/t23-,24+,30+,31+,32+,33+/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)N |
| 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