Retaspimycin hydrochlorideProduct ingredient for Retaspimycin
- Name
- Retaspimycin hydrochloride
- Drug Entry
- Retaspimycin
- Accession Number
- DBSALT001989
- Structure
Structure for Retaspimycin hydrochloride (DBSALT001989)
- Synonyms
- Retaspimycin HCl
- UNII
- 928Q33Q049
- CAS Number
- 857402-63-2
- Weight
- Average: 624.17
Monoisotopic: 623.2973432 - Chemical Formula
- C31H46ClN3O8
- InChI Key
- OIRUWDYJGMHDHJ-AFXVCOSJSA-N
- InChI
- InChI=1S/C31H45N3O8.ClH/c1-8-12-33-26-21-13-17(2)14-25(41-7)27(36)19(4)15-20(5)29(42-31(32)39)24(40-6)11-9-10-18(3)30(38)34-22(28(21)37)16-23(26)35;/h8-11,15-17,19,24-25,27,29,33,35-37H,1,12-14H2,2-7H3,(H2,32,39)(H,34,38);1H/b11-9-,18-10+,20-15+;/t17-,19+,24+,25+,27-,29+;/m1./s1
- IUPAC Name
- (4E,6Z,8S,9S,10E,12S,13R,14S,16R)-13,20,22-trihydroxy-8,14-dimethoxy-4,10,12,16-tetramethyl-3-oxo-19-[(prop-2-en-1-yl)amino]-2-azabicyclo[16.3.1]docosa-1(22),4,6,10,18,20-hexaen-9-yl carbamate hydrochloride
- SMILES
- Cl.CO[C@H]1C[C@H](C)CC2=C(NCC=C)C(O)=CC(NC(=O)\C(C)=C\C=C/[C@H](OC)[C@@H](OC(N)=O)\C(C)=C\[C@H](C)[C@H]1O)=C2O
- External Links
- KEGG Drug
- D09376
- ChemSpider
- 23273257
- ChEBI
- 71956
- ChEMBL
- CHEMBL377559
- Predicted Properties
Property Value Source Water Solubility 0.0174 mg/mL ALOGPS logP 3.96 ALOGPS logP 3.8 Chemaxon logS -4.5 ALOGPS pKa (Strongest Acidic) 9.62 Chemaxon pKa (Strongest Basic) 4.55 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 6 Chemaxon Polar Surface Area 172.6 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 166.79 m3·mol-1 Chemaxon Polarizability 63.4 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon