(8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride

• ChemBase ID: 198446
• Molecular Formular: C26H28ClNO10
• Molecular Mass: 549.95422
• Monoisotopic Mass: 549.14017378
• SMILES: c12c(C(=O)c3c(C1=O)cccc3O)c(c1c(c2O)C[C@](C[C@@H]1O[C@@H]1O[C@H]([C@H]([C@H](C1)N)O)C)(C(=O)C)O)O.Cl
• Canonical SMILES: N[C@H]1C[C@@H](O[C@H]([C@H]1O)C)O[C@H]1C[C@@](O)(Cc2c1c(O)c1c(c2O)C(=O)c2c(C1=O)c(O)ccc2)C(=O)C.Cl
• InChI: InChI=1S/C26H27NO10.ClH/c1-9-21(30)13(27)6-16(36-9)37-15-8-26(35,10(2)28)7-12-18(15)25(34)20-19(23(12)32)22(31)11-4-3-5-14(29)17(11)24(20)33;/h3-5,9,13,15-16,21,29-30,32,34-35H,6-8,27H2,1-2H3;1H/t9-,13-,15-,16-,21+,26-;/m0./s1
• InChIKey: WYVYEIZFAUXWKW-SHUUXQFMSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (8S,10S)-8-acetyl-10-{[(2R,4S,5S,6S)-4-amino-5-hydroxy-6-methyloxan-2-yl]oxy}-1,6,8,11-tetrahydroxy-5,7,8,9,10,12-hexahydrotetracene-5,12-dione hydrochloride
• IUPAC Traditional name: carminomycin hydrochloride

Database IDs

• PubChem SID: 164254356
• PubChem CID: 11570269

CALCULATED PROPERTIES

• Acid pKa: 8.801489
• H Acceptors: 11
• H Donor: 6
• LogD (pH = 5.5): -0.1141801
• LogD (pH = 7.4): 1.0787874
• Log P: 2.1299548
• Molar Refractivity: 128.4092 cm^3
• Polarizability: 50.12665 Å^3
• Polar Surface Area: 196.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl
• Classification: Rare Genuine Natural Compounds