CAS No.126105-12-2,SHIKONIN(SH) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	126105-12-2
Name:	SHIKONIN(SH)

Formula:	C₅₄H₉₂O₂₄
Molecular Weight:	1125.2939
Synonyms:	SiamenosideI
Density:	1.469 g/cm³
Boiling Point:	1179.254 °C at 760 mmHg
Flash Point:	666.989 °C
PSA:	397.52000
LogP:	-3.23180

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Specification

The Siamenoside I has CAS registry number 126105-12-2. Its molecular formula is C₅₄H₉₂O₂₄ and molecular weight is 1125.2939. What's more, its systematic name is (2R,3R,4S,5S,6R)-2-[[(2R,3S,4S,5R,6S)-3,4-Dihydroxy-6-[(1R,4R)-1-(1-hydroxy-1-methyl-ethyl)-4-[(3S,8R,9R,10R,11R,13R,14S,17R)-11-hydroxy-4,4,9,13,14-pentamethyl-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-2,3,7,8,10,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pentoxy]-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methoxy]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol.

Physical properties about the Siamenoside I 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): 14.243; (5)ACD/KOC (pH 7.4): 14.243; (6)#H bond acceptors: 24; (7)#H bond donors: 16; (8)#Freely Rotating Bonds: 33; (9)Polar Surface Area: 397.52 Å²; (10)Index of Refraction: 1.632; (11)Molar Refractivity: 273.38 cm³; (12)Molar Volume: 766.107 cm³; (13)Surface Tension: 81.655 dyne/cm; (14)Density: 1.469 g/cm³; (15)Flash Point: 666.989 °C; (16)Enthalpy of Vaporization: 197.062 kJ/mol; (17)Boiling Point: 1179.254 °C at 760 mmHg; (18)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) 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(C[C@H]([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)O)O)O)C)O)C)C
(2) InChI: InChI=1/C54H92O24/c1-22(23-15-16-52(6)30-12-10-24-25(54(30,8)31(58)17-53(23,52)7)11-14-32(50(24,2)3)76-47-43(68)39(64)35(60)27(19-56)73-47)9-13-33(51(4,5)70)77-49-45(78-48-44(69)40(65)36(61)28(20-57)74-48)41(66)37(62)29(75-49)21-71-46-42(67)38(63)34(59)26(18-55)72-46/h10,22-23,25-49,55-70H,9,11-21H2,1-8H3/t22-,23-,25-,26-,27-,28-,29-,30-,31-,32+,33-,34-,35-,36-,37-,38+,39+,40+,41+,42-,43-,44-,45-,46-,47+,48+,49+,52+,53-,54+/m1/s1
(3) InChIKey: XJIPREFALCDWRQ-KGFBLRRZBC