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23363-35-1

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Basic Information
CAS No.: 23363-35-1
Name: 4'-Demethylepipodophyllotoxin-9 beta-glucopyranoside
Article Data: 2
Molecular Structure:
Molecular Structure of 23363-35-1 (4'-Demethylepipodophyllotoxin-9 beta-glucopyranoside)
Formula: C27H30O13
Molecular Weight: 562.527
Synonyms: Epipodophyllotoxin,4'-demethyl-, 9-b-D-glucopyranoside(8CI);Furo[3',4':6,7]naphtho[2,3-d]-1,3-dioxol-6(5aH)-one, 9-(b-D-glucopyranosyloxy)-5,8,8a,9-tetrahydro-5-(4-hydroxy-3,5-dimethoxyphenyl)-,[5R-(5a,5ab,8aa,9b)]-;Glucopyranoside,4'-demethylepipodophyllotoxin, b-D- (8CI);4'-Demethylepipodophyllotoxin glucoside;4'-Demethylepipodophyllotoxin b-D-glucopyranoside;Lignan P;Pptoxin II;
Density: 1.62 g/cm3
Melting Point: 262-264 °C(Solv: methanol (67-56-1))
Boiling Point: 808.2 °C at 760 mmHg
Flash Point: 270.4 °C
PSA: 182.83000
LogP: -0.06960
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Specification

The 4'-Demethylepipodophyllotoxin-9 beta-glucopyranoside is an organic compound with the formula C27H30O13. The IUPAC name of this chemical is (5S,5aR,8aR,9R)-9-(4-hydroxy-3,5-dimethoxyphenyl)-5-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-8-one. With the CAS registry number 23363-35-1, it is also named as 4'-Demethylepipodophyllotoxin glucoside.

Physical properties about 4'-Demethylepipodophyllotoxin-9 beta-glucopyranoside are: (1)ACD/LogP: -1.54; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): -1.54; (4)ACD/LogD (pH 7.4): -1.54; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 3.45; (8)ACD/KOC (pH 7.4): 3.44; (9)#H bond acceptors: 13; (10)#H bond donors: 5; (11)#Freely Rotating Bonds: 11; (12)Polar Surface Area: 127.83 Å2; (13)Index of Refraction: 1.688; (14)Molar Refractivity: 132.49 cm3; (15)Molar Volume: 347.1 cm3; (16)Polarizability: 52.52×10-24cm3; (17)Surface Tension: 88.2 dyne/cm; (18)Density: 1.62 g/cm3; (19)Flash Point: 270.4 °C; (20)Enthalpy of Vaporization: 123.2 kJ/mol; (21)Boiling Point: 808.2 °C at 760 mmHg; (22)Vapour Pressure: 1.36E-27 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C4OC[C@@H]5[C@H](O[C@@H]1O[C@@H]([C@@H](O)[C@H](O)[C@H]1O)CO)c2cc6OCOc6cc2[C@@H](c3cc(OC)c(O)c(OC)c3)[C@@H]45
(2)InChI: InChI=1/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,22+,23-,24+,25+,27-/m0/s1
(3)InChIKey: FOVRGQUEGRCWPD-BRLGUANIBK
(4)Std. InChI: InChI=1S/C27H30O13/c1-34-16-3-10(4-17(35-2)21(16)29)19-11-5-14-15(38-9-37-14)6-12(11)25(13-8-36-26(33)20(13)19)40-27-24(32)23(31)22(30)18(7-28)39-27/h3-6,13,18-20,22-25,27-32H,7-9H2,1-2H3/t13-,18+,19+,20-,22+,23-,24+,25+,27-/m0/s1
(5)Std. InChIKey: FOVRGQUEGRCWPD-BRLGUANISA-N