Home >> Chemicals Listing >> hot product list by F  

Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one,5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-,(5R,5aR,8aR,9S)- (6559-91-7)

Identification
Name:Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one,5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-,(5R,5aR,8aR,9S)-
Synonyms:Epipodophyllotoxin,4'-demethyl- (7CI,8CI);Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one,5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, [5R-(5a,5ab,8aa,9b)]-;(-)-4'-Demethylepipodophyllotoxin;4'-Demethylepipodophyllotoxin;4'-O-demethylepipodophyllotoxin;
CAS:6559-91-7
Molecular Formula: C21H20O8
Molecular Weight: 400.38
InChI: InChI=1/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1
Molecular Structure: (C21H20O8) Epipodophyllotoxin,4'-demethyl- (7CI,8CI);Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one,5,8,8a...
Properties
Density:1.446 g/cm3
Refractive index:1.616
Appearance:White crystalline powder
Specification:

The IUPAC name of 4'-Demethylepipodophyllotoxin is (5S,5aR,8aR,9R)-5-hydroxy-9-(4-hydroxy-3,5-dimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[5,6-f][1,3]benzodioxol-8-one. With the CAS registry number 6559-91-7, it is also named as Furo(3',4':6,7)naphtho(2,3-d)-1,3-dioxol-6(5ah)-one, 5,8,8a,9-tetrahydro-9-hydroxy-5-(4-hydroxy-3,5-dimethoxyphenyl)-, (5R-(5-alpha,5a-beta,8a-alpha,9-beta))-. The product's categories are Miscellaneous Natural Products; Plant Oils, Toxins, Phenolic Acids & Derivatives; Inhibitors. In addition, its molecular formula is C21H20O8 and its molecular weight is 400.38. Besides, it is off-white solid which is used as a potent inhibitor of microtubule assembly.

The other characteristics of 4'-Demethylepipodophyllotoxin can be summarized as: (1)ACD/LogP: 0.71; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.71; (4)ACD/LogD (pH 7.4): 0.71; (5)ACD/BCF (pH 5.5): 2.05; (6)ACD/BCF (pH 7.4): 2.04; (7)ACD/KOC (pH 5.5): 58.17; (8)ACD/KOC (pH 7.4): 58; (9)H bond acceptors: 8; (10)H bond donors: 2; (11)Freely Rotating Bonds: 5; (12)Polar Surface Area: 81.68 Å2; (13)Index of Refraction: 1.637; (14)Molar Refractivity: 99.48 cm3; (15)Molar Volume: 276.8 cm3; (16)Polarizability: 39.43×10-24cm3; (17)Surface Tension: 60.3 dyne/cm; (18)Density: 1.446 g/cm3; (19)Flash Point: 224.4 °C; (20)Melting Point: 246-248 °C; (21)Enthalpy of Vaporization: 97.48 kJ/mol; (22)Boiling Point: 626.5 °C at 760 mmHg; (23)Vapour Pressure: 1.46E-16 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:O=C4OC[C@@H]5[C@H](O)c2cc1OCOc1cc2[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H]45
(2)InChI:InChI=1/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1
(3)InChIKey:YVCVYCSAAZQOJI-JHQYFNNDBA
(4)Std. InChI:InChI=1S/C21H20O8/c1-25-15-3-9(4-16(26-2)20(15)23)17-10-5-13-14(29-8-28-13)6-11(10)19(22)12-7-27-21(24)18(12)17/h3-6,12,17-19,22-23H,7-8H2,1-2H3/t12-,17+,18-,19+/m0/s1
(5)Std. InChIKey:YVCVYCSAAZQOJI-JHQYFNNDSA-N

Usage:A potent inhibitor of microtubule assembly
Safety Data
 

Other Product