CAS No.126105-11-1,(24R)-3β-[6-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyloxy]-24-[2-O,6-O-bis(β-D-glucopyranosyl)-β-D-glucopyranosyloxy]25-hydroxycucurbita-5-ene-11-one Suppliers

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Basic Information

Molecular Structure:
CAS No.:	126105-11-1
Name:	(24R)-3β-[6-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyloxy]-24-[2-O,6-O-bis(β-D-glucopyranosyl)-β-D-glucopyranosyloxy]25-hydroxycucurbita-5-ene-11-one

Formula:	C₆₀H₁₀₀O₂₉
Molecular Weight:	1285.42000
Synonyms:	estr-5-en-11-one, 17-[(1R,4R)-4-[[O-β-D-glucopyranosyl-(1->2)-O-[β-D-glucopyranosyl-(1->6)]-β-D-glucopyranosyl]oxy]-5-hydroxy-1,5-dimethylhexyl]-3-[(6-O-β-D-glucopyranosyl-β-D-glucopyranosyl)oxy]-4,4,9,14-tetramethyl-, (3β,9β,10α,17β)-;(1S,4R,9β,24R)-1-{[6-O-(β-D-Glucopyranosyl)-β-D-glucopyranosyl]oxy}-25-hydroxy-9,10,14-trimethyl-11-oxo-4,9-cyclo-9,10-secocholest-5-en-24-yl β-D-glucopyranosyl-(1->2)-[β-D-glucopyranosyl-(1->6)]-β-D-glucopyranoside;126105-11-1;
EINECS:	2017-001-1
Density:	1.517 g/cm³
PSA:	473.51000
LogP:	-5.19940

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Specification

The 11-oxo-mogroside V , with the CAS registry number 126105-11-1, is also known as 1-Methyl-5-phenyl-1H-pyrazole-3-carboxylic acid. This chemical's molecular formula is C₆₀H₁₀₀O₂₉. What's more, its systematic name is (3S,8S,9R,10R,13R,14S,17R)-17-[(1R,4R)-4-[(2S,3R,4S,5S,6R)-4,5-dihydroxy-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-5-hydroxy-1,5-dimethyl-hexyl]-4,4,9,13,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxymethyl]tetrahydropyran-2-yl]oxy-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-11-one.

Physical properties of 11-oxo-mogroside V are: (1)# of Rule of 5 Violations: 3; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 29; (7)#H bond donors: 18; (8)#Freely Rotating Bonds: 38; (9)Polar Surface Area: 473.51 Å²; (10)Index of Refraction: 1.641; (11)Molar Refractivity: 305.705 cm³; (12)Molar Volume: 847.456 cm³; (13)Polarizability: 121.191×10^-24 cm³; (14)Surface Tension: 86.656 dyne/cm; (15)Density: 1.517 g/cm³.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: C[C@H](CC[C@H](C(C)(C)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O)[C@H]4CC[C@@]5([C@@]4(CC(=O)[C@@]6([C@H]5CC=C7[C@H]6CC[C@@H](C7(C)C)O[C@H]8[C@@H]([C@H]([C@@H]([C@H](O8)CO[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)O)O)O)O)O)O)C)C)C
(2)InChI: InChI=1/C60H100O29/c1-23(9-13-35(57(4,5)79)88-55-50(89-54-49(78)43(72)38(67)29(20-63)84-54)45(74)40(69)31(86-55)22-81-52-47(76)42(71)37(66)28(19-62)83-52)24-15-16-58(6)32-12-10-25-26(60(32,8)33(64)17-59(24,58)7)11-14-34(56(25,2)3)87-53-48(77)44(73)39(68)30(85-53)21-80-51-46(75)41(70)36(65)27(18-61)82-51/h10,23-24,26-32,34-55,61-63,65-79H,9,11-22H2,1-8H3/t23-,24-,26-,27-,28-,29-,30-,31-,32+,34+,35-,36-,37-,38-,39-,40-,41+,42+,43+,44+,45+,46-,47-,48-,49-,50-,51-,52-,53+,54+,55+,58+,59-,60+/m1/s1
(3)InChIKey: CGGWHBLPUUKEJC-YMWSYRNLBS