Pirarubicin hydrochlorideProduct ingredient for Pirarubicin
- Name
- Pirarubicin hydrochloride
- Drug Entry
- Pirarubicin
- Accession Number
- DBSALT001933
- Structure
Structure for Pirarubicin hydrochloride (DBSALT001933)
- Synonyms
- Pinorubin / Theprubicin hydrochloride / Therarubicin
- External IDs
- NSC-333054
- UNII
- E7V83174BE
- CAS Number
- 95343-20-7
- Weight
- Average: 664.1
Monoisotopic: 663.2082534 - Chemical Formula
- C32H38ClNO12
- InChI Key
- ZPHYPKKFSHAVOE-YZIXBPQXSA-N
- InChI
- InChI=1S/C32H37NO12.ClH/c1-14-31(45-21-8-3-4-9-42-21)17(33)10-22(43-14)44-19-12-32(40,20(35)13-34)11-16-24(19)30(39)26-25(28(16)37)27(36)15-6-5-7-18(41-2)23(15)29(26)38;/h5-7,14,17,19,21-22,31,34,37,39-40H,3-4,8-13,33H2,1-2H3;1H/t14-,17-,19-,21+,22-,31+,32-;/m0./s1
- IUPAC Name
- (8S,10S)-10-{[(2R,4S,5S,6S)-4-amino-6-methyl-5-[(2R)-oxan-2-yloxy]oxan-2-yl]oxy}-6,8,11-trihydroxy-8-(2-hydroxyacetyl)-1-methoxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride
- SMILES
- Cl.[H][C@]1(N)C[C@]([H])(O[C@@]2([H])C[C@@](O)(CC3=C(O)C4=C(C(O)=C23)C(=O)C2=C(C=CC=C2OC)C4=O)C(=O)CO)O[C@@]([H])(C)[C@@]1([H])O[C@]1([H])CCCCO1
- External Links
- ChemSpider
- 20163366
- Predicted Properties
Property Value Source Water Solubility 0.301 mg/mL ALOGPS logP 2.06 ALOGPS logP 2.05 Chemaxon logS -3.3 ALOGPS pKa (Strongest Acidic) 7.99 Chemaxon pKa (Strongest Basic) 9.09 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 13 Chemaxon Hydrogen Donor Count 5 Chemaxon Polar Surface Area 204.3 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 157.38 m3·mol-1 Chemaxon Polarizability 64.85 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon