(1Z)-1-[({[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}amino)methylidene]-7-[(8Z)-8-[({[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}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: 185165
• Molecular Formular: C70H88N2O6
• Molecular Mass: 1053.45752
• Monoisotopic Mass: 1052.66423855
• SMILES: C\1(=C\NCC2(C3C(c4c(cc(cc4)C(C)C)CC3)(CCC2)C)C)/c2c(C(=C(C1=O)O)C(C)C)cc(c(c1c(c3/C(=C/NCC4(C5C(c6c(cc(cc6)C(C)C)CC5)(CCC4)C)C)/C(=O)C(=C(c3cc1C)C(C)C)O)O)c2O)C
• Canonical SMILES: CC(C1=C(O)C(=O)/C(=C\NCC2(C)CCCC3(C2CCc2c3ccc(c2)C(C)C)C)/c2c1cc(C)c(c2O)c1c(C)cc2c(c1O)/C(=C/NCC1(C)CCCC3(C1CCc1c3ccc(c1)C(C)C)C)/C(=O)C(=C2C(C)C)O)C
• InChI: InChI=1S/C70H88N2O6/c1-37(2)43-17-21-51-45(31-43)19-23-53-67(11,25-15-27-69(51,53)13)35-71-33-49-59-47(55(39(5)6)65(77)61(49)73)29-41(9)57(63(59)75)58-42(10)30-48-56(40(7)8)66(78)62(74)50(60(48)64(58)76)34-72-36-68(12)26-16-28-70(14)52-22-18-44(38(3)4)32-46(52)20-24-54(68)70/h17-18,21-22,29-34,37-40,53-54,71-72,75-78H,15-16,19-20,23-28,35-36H2,1-14H3/b49-33-,50-34-
• InChIKey: CLYUPAMWGLWKOP-DFIRVOSISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1Z)-1-[({[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}amino)methylidene]-7-[(8Z)-8-[({[1,4a-dimethyl-7-(propan-2-yl)-1,2,3,4,4a,9,10,10a-octahydrophenanthren-1-yl]methyl}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)-7-[(8Z)-1,6-dihydroxy-5-isopropyl-8-({[(7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]amino}methylidene)-3-methyl-7-oxonaphthalen-2-yl]-3,8-dihydroxy-4-isopropyl-1-({[(7-isopropyl-1,4a-dimethyl-2,3,4,9,10,10a-hexahydrophenanthren-1-yl)methyl]amino}methylidene)-6-methylnaphthalen-2-one

Database IDs

• PubChem SID: 164241075
• PubChem CID: 16396199

CALCULATED PROPERTIES

• Acid pKa: 7.4729505
• H Acceptors: 8
• H Donor: 6
• LogD (pH = 5.5): 16.941906
• LogD (pH = 7.4): 16.662086
• Log P: 16.951765
• Molar Refractivity: 322.526 cm^3
• Polarizability: 124.44176 Å^3
• Polar Surface Area: 139.12 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds