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| CAS No.: | 40505-27-9 |
|---|---|
| Name: | 4'-Demethylpodophyllotoxin |
| Molecular Structure: | |
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| Formula: | C21H20O8 |
| Molecular Weight: | 400.385 |
| Synonyms: | 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,9a)]-;Podophyllotoxin,4'-demethyl- (6CI,7CI); |
| Density: | 1.446 g/cm3 |
| Melting Point: | 250-252 °C |
| Boiling Point: | 626.5 °C at 760 mmHg |
| Flash Point: | 224.4 °C |
| PSA: | 103.68000 |
| LogP: | 2.10620 |
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Specification
The 4'-Demethylpodophyllotoxin with the cas number 40505-27-9 is also called Podophyllotoxin,4'-demethyl- (6CI,7CI). The IUPAC name is (5R,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. Its molecular formula is C21H20O8.
The properties of the chemical are: (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)Enthalpy of Vaporization: 97.48 kJ/mol; (19)Vapour Pressure: 1.46×10-16 mmHg at 25°C.
You can still convert the following datas into molecular 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-BTINSWFABK