(2R)-1-{3,10-dihydroxy-12-[(2R)-2-[(4-hydroxyphenoxycarbonyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl benzoate

• ChemBase ID: 126364
• Molecular Formular: C44H38O14
• Molecular Mass: 790.76412
• Monoisotopic Mass: 790.2261559
• SMILES: C[C@H](Cc1c(c(c2C(=O)C=C(c3c4C(=CC(=O)c5c(c(c(c(c45)c1c23)C[C@@H](C)OC(=O)Oc1ccc(cc1)O)OC)O)OC)OC)O)OC)OC(=O)c1ccccc1
• Canonical SMILES: COC1=CC(=O)c2c3c1c1C(=CC(=O)c4c1c(c3c(c(c2O)OC)C[C@H](OC(=O)Oc1ccc(cc1)O)C)c(C[C@H](OC(=O)c1ccccc1)C)c(c4O)OC)OC
• InChI: InChI=1S/C44H38O14/c1-20(56-43(50)22-10-8-7-9-11-22)16-25-31-32-26(17-21(2)57-44(51)58-24-14-12-23(45)13-15-24)42(55-6)40(49)34-28(47)19-30(53-4)36(38(32)34)35-29(52-3)18-27(46)33(37(31)35)39(48)41(25)54-5/h7-15,18-21,45,48-49H,16-17H2,1-6H3/t20-,21-/m1/s1
• InChIKey: LSUTUUOITDQYNO-NHCUHLMSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R)-1-{3,10-dihydroxy-12-[(2R)-2-[(4-hydroxyphenoxycarbonyl)oxy]propyl]-2,6,7,11-tetramethoxy-4,9-dioxo-4,9-dihydroperylen-1-yl}propan-2-yl benzoate
• IUPAC Traditional name: calphostin C
• Synonyms: Calphostin C

Database IDs

• CAS Number: 121263-19-2
• PubChem SID: 162220698
• PubChem CID: 10930781
• CHEMBL: 1256495
• Chemspider ID: 9106020
• Wikipedia Title: Calphostin_C

CALCULATED PROPERTIES

• Acid pKa: 8.358996
• H Acceptors: 12
• H Donor: 3
• LogD (pH = 5.5): 7.7140474
• LogD (pH = 7.4): 7.674699
• Log P: 7.721837
• Molar Refractivity: 212.9906 cm^3
• Polarizability: 82.64372 Å^3
• Polar Surface Area: 193.58 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false