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Methyl Protodioscin
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Name

Methyl Protodioscin

 EINECS N/A
CAS No. 54522-52-0 Density 1.43 g/cm3
PSA 335.06000 LogP -1.32560
Solubility N/A Melting Point 175-177 °C
Formula C52H86O22 Boiling Point N/A
Molecular Weight 1063.24 Flash Point N/A
Transport Information N/A Appearance N/A
Safety Risk Codes N/A
Molecular Structure Molecular Structure of 54522-52-0 (methyl protodioscin) Hazard Symbols N/A
Synonyms

3b,26-Dihydroxy-22a-methoxyfurost-5-ene 3-O-b-chacotrioside 26-O-b-D-glucopyranoside;NSC 698790;Smilax saponin B;Methyl Protodioscin;

Article Data 1

Methyl Protodioscin Specification

The CAS register number of Methylprotodioscin is 54522-52-0. It also can be called as 3b,26-Dihydroxy-22a-methoxyfurost-5-ene 3-O-beta-chacotrioside 26-O-beta-D-glucopyranoside and the systematic name about this chemical is (3β,22R,25R)-26-(β-D-glucopyranosyloxy)-22-methoxyfurost-5-en-3-yl 6-deoxy-α-L-mannopyranosyl-(1->2)-[6-deoxy-α-L-mannopyranosyl-(1->4)]-(2xi)-β-D-arabino-hexopyranoside.

Physical properties about Methylprotodioscin are: (1)ACD/LogP: 4.17; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 4.17; (4)ACD/LogD (pH 7.4): 4.17; (5)ACD/BCF (pH 5.5): 864.6; (6)ACD/BCF (pH 7.4): 864.6; (7)ACD/KOC (pH 5.5): 4400.44; (8)ACD/KOC (pH 7.4): 4400.42; (9)#H bond acceptors: 22; (10)#H bond donors: 12; (11)#Freely Rotating Bonds: 27; (12)Polar Surface Area: 203.06Å2; (13)Index of Refraction: 1.619; (14)Molar Refractivity: 259.38 cm3; (15)Molar Volume: 738.5 cm3; (16)Polarizability: 102.82x10-24cm3; (17)Surface Tension: 74.7 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: O[C@@H]9[C@H](O)[C@@H](O)[C@@H](O[C@H]9OC8[C@@H](O)[C@H](O[C@@H]1O[C@@H](C)[C@H](O)[C@@H](O)[C@H]1O)[C@H](O[C@H]8O[C@@H]3C/C2=C/C[C@H]4[C@H]7[C@](CC[C@@H]4[C@@]2(C)CC3)([C@@H]5[C@@H](O[C@@](OC)([C@H]5 C)CC[C@@H](C)CO[C@@H]6O[C@H](CO)[C@@H](O)[C@H](O)[C@H]6O)C7)C)CO)C
(2)InChI: InChI=1/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45?,46-,47+,48+,49-,50+,51+,52-/m1/s1
(3)InChIKey: HSSJYSJXBOCKQM-LXNCCRCLBM
(4)Std. InChI: InChI=1S/C52H86O22/c1-21(20-66-46-40(61)39(60)36(57)31(18-53)70-46)10-15-52(65-7)22(2)33-30(74-52)17-29-27-9-8-25-16-26(11-13-50(25,5)28(27)12-14-51(29,33)6)69-49-45(73-48-42(63)38(59)35(56)24(4)68-48)43(64)44(32(19-54)71-49)72-47-41(62)37(58)34(55)23(3)67-47/h8,21-24,26-49,53-64H,9-20H2,1-7H3/t21-,22+,23+,24+,26+,27-,28+,29+,30+,31-,32-,33+,34+,35+,36-,37-,38-,39+,40-,41-,42-,43+,44-,45?,46-,47+,48+,49-,50+,51+,52-/m1/s1
(5)Std. InChIKey: HSSJYSJXBOCKQM-LXNCCRCLSA-N

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