(1Z)-1-({[2-(furan-2-ylmethyl)cyclopentyl]amino}methylidene)-7-[(8Z)-8-({[2-(furan-2-ylmethyl)cyclopentyl]amino}methylidene)-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one

• ChemBase ID: 181513
• Molecular Formular: C50H56N2O8
• Molecular Mass: 812.98824
• Monoisotopic Mass: 812.40366676
• SMILES: C\1(=C\NC2C(Cc3occc3)CCC2)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/NC4C(Cc5occc5)CCC4)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\NC2CCCC2Cc2ccco2)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/NC1CCCC1Cc1ccco1)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C50H56N2O8/c1-25(2)39-33-19-27(5)41(47(55)43(33)35(45(53)49(39)57)23-51-37-15-7-11-29(37)21-31-13-9-17-59-31)42-28(6)20-34-40(26(3)4)50(58)46(54)36(44(34)48(42)56)24-52-38-16-8-12-30(38)22-32-14-10-18-60-32/h9-10,13-14,17-20,23-26,29-30,37-38,51-52,55-58H,7-8,11-12,15-16,21-22H2,1-6H3/b35-23-,36-24-
• InChIKey: DDRBNBPZMCJPOK-RXCNPGAZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-1-({[2-(furan-2-ylmethyl)cyclopentyl]amino}methylidene)-7-[(8Z)-8-({[2-(furan-2-ylmethyl)cyclopentyl]amino}methylidene)-1,6-dihydroxy-3-methyl-7-oxo-5-(propan-2-yl)-7,8-dihydronaphthalen-2-yl]-3,8-dihydroxy-6-methyl-4-(propan-2-yl)-1,2-dihydronaphthalen-2-one
• IUPAC Traditional name: (1Z)-1-({[2-(furan-2-ylmethyl)cyclopentyl]amino}methylidene)-7-[(8Z)-8-({[2-(furan-2-ylmethyl)cyclopentyl]amino}methylidene)-1,6-dihydroxy-5-isopropyl-3-methyl-7-oxonaphthalen-2-yl]-3,8-dihydroxy-4-isopropyl-6-methylnaphthalen-2-one

Database IDs

• PubChem SID: 164237423
• PubChem CID: 5904788

CALCULATED PROPERTIES

• Acid pKa: 7.4664254
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 9.756721
• LogD (pH = 7.4): 9.472857
• Log P: 9.766782
• Molar Refractivity: 236.297 cm^3
• Polarizability: 90.38963 Å^3
• Polar Surface Area: 165.4 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds