(3R,4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione

• ChemBase ID: 125913
• Molecular Formular: C25H26O10
• Molecular Mass: 486.46794
• Monoisotopic Mass: 486.15259703
• SMILES: C[C@@H]1[C@H]([C@@H](C[C@@H](O1)c1c(c2c(cc1)C(=O)C1=C(C2=O)C=C[C@]2([C@@]1(C(=O)C[C@](C2)(C)O)O)O)O)O)O
• Canonical SMILES: O[C@H]1[C@H](O)C[C@@H](O[C@@H]1C)c1ccc2c(c1O)C(=O)C1=C(C2=O)[C@@]2(O)C(=O)C[C@](C[C@]2(C=C1)O)(C)O
• InChI: InChI=1S/C25H26O10/c1-10-19(28)14(26)7-15(35-10)11-3-4-12-17(20(11)29)21(30)13-5-6-24(33)9-23(2,32)8-16(27)25(24,34)18(13)22(12)31/h3-6,10,14-15,19,26,28-29,32-34H,7-9H2,1-2H3/t10-,14-,15-,19-,23+,24+,25+/m1/s1
• InChIKey: KCOULPRVOZDQEL-IFNZWHIZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3R,4aR,12bS)-9-[(2R,4R,5S,6R)-4,5-dihydroxy-6-methyloxan-2-yl]-3,4a,8,12b-tetrahydroxy-3-methyl-1,2,3,4,4a,7,12,12b-octahydrotetraphene-1,7,12-trione
• IUPAC Traditional name: aquayamycin
• Synonyms: Aquayamycin

Database IDs

• CAS Number: 26055-63-0
• PubChem SID: 162220257
• PubChem CID: 73441
• Chemspider ID: 66147
• MeSH Name: aquayamycin
• Wikipedia Title: Aquayamycin

CALCULATED PROPERTIES

• Acid pKa: 8.986974
• H Acceptors: 10
• H Donor: 6
• LogD (pH = 5.5): -0.8666525
• LogD (pH = 7.4): -0.87751824
• Log P: -0.8665122
• Molar Refractivity: 121.7667 cm^3
• Polarizability: 46.680595 Å^3
• Polar Surface Area: 181.82 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false