| CAS Number | 327610-87-7 |
| Catalog Number | AG01EOKC(AGN-PC-0R84ST) |
| Chemical Name | NO-prednisolone |
| IUPAC Name | [2-[(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 4-(nitrooxymethyl)benzoate |
| InChI | InChI=1S/C29H33NO9/c1-27-11-9-20(31)13-19(27)7-8-21-22-10-12-29(35,28(22,2)14-23(32)25(21)27)24(33)16-38-26(34)18-5-3-17(4-6-18)15-39-30(36)37/h3-6,9,11,13,21-23,25,32,35H,7-8,10,12,14-16H2,1-2H3/t21-,22-,23-,25+,27-,28-,29-/m0/s1 |
| InChI Key | MJHYBJOMJPGNMM-KGWLDMEJSA-N |
| MDL Number | MFCD06199036 |
| Molecular Formula | C29H33NO9 |
| Molecular Weight | 539.5736 |
| SMILES | C1(=O)C=C2[C@](C)(C=C1)[C@]1([H])[C@]([H])([C@@]3([H])[C@@](C[C@@H]1O)(C)[C@@](O)(C(=O)COC(=O)C1=CC=C(CO[N+]([O-])=O)C=C1)CC3)CC2 |
| Synonyms | NO-prednisolone,
SCHEMBL7573129,
ZINC3974177,
CS-6579,
327610-87-7,
HY-101757,
LS-118500,
CID9850209,
CID 9850209,
|
| Complexity | 1100 |
| Compound Is Canonicalized | Yes |
| Covalently-Bonded Unit Count | 1 |
| Defined Atom Stereocenter Count | 7 |
| Defined Bond Stereocenter Count | 0 |
| Exact Mass | 539.216g/mol |
| Formal Charge | 0 |
| Heavy Atom Count | 39 |
| Hydrogen Bond Acceptor Count | 9 |
| Hydrogen Bond Donor Count | 2 |
| Isotope Atom Count | 0 |
| Molecular Weight | 539.581g/mol |
| Monoisotopic Mass | 539.216g/mol |
| Rotatable Bond Count | 7 |
| Topological Polar Surface Area | 156A^2 |
| Undefined Atom Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| XLogP3 | 4.1 |
GHS Hazard and Precautionary Statements
Certificate of Analysis
Lot Number