CAS No.41753-55-3,Ophiopogonin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	41753-55-3
Name:	Ophiopogonin
Article Data:	2

Formula:	C₄₄H₇₀O₁₆
Molecular Weight:	855.021
Synonyms:	Ophiopogonin D;N1488;
Density:	1.42 g/cm³
PSA:	235.68000
LogP:	0.85160

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Specification

The Ophiopogonin D, with the cas registry number of 41753-55-3, is also known as Deacetylophiopogonin C. Its molecular formula is C₄₄H₇₀O₁₆ and formula weight is 855.021. What's more, its systematic name is called beta-D-Xylopyranosyl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-6-deoxy-1-C-[(8xi,9xi,14xi,22xi,25R)-3-hydroxyspirost-5-en-1-yl]-beta-D-gulopyranoside.

Physical properties about this chemical are: (1)ACD/LogP: 6.21; (2)# of Rule of 5 Violations: 4; (3)ACD/LogD (pH 5.5): 6.21; (4)ACD/LogD (pH 7.4): 6.21; (5)ACD/BCF (pH 5.5): 30818.91; (6)ACD/BCF (pH 7.4): 30818.8; (7)ACD/KOC (pH 5.5): 56806.98; (8)ACD/KOC (pH 7.4): 56806.85; (9)#H bond acceptors: 16; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 147.68 Å²; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 212.64 cm³; (15)Molar Volume: 599 cm³; (16)Surface Tension: 72.3 dyne/cm; (17)Density: 1.42 g/cm³.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)C7(C(C(C(C(O7)C)O)O)OC8C(C(C(C(O8)C)O)O)O)OC9C(C(C(CO9)O)O)O)C)C)C)OC1;
(2)Isomeric SMILES: C[C@@H]1CCC2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CCC5C4CC=C6[C@@]5(C(CC(C6)O)[C@@]7([C@@H]([C@@H]([C@H]([C@H](O7)C)O)O)O[C@H]8[C@@H]([C@@H]([C@H]([C@@H](O8)C)O)O)O)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)C)C)C)OC1;
(3)InChI: InChI=1S/C44H70O16/c1-18-9-12-43(55-16-18)19(2)30-28(59-43)15-26-24-8-7-22-13-23(45)14-29(42(22,6)25(24)10-11-41(26,30)5)44(60-39-36(52)33(49)27(46)17-54-39)38(35(51)32(48)21(4)58-44)57-40-37(53)34(50)31(47)20(3)56-40/h7,18-21,23-40,45-53H,8-17H2,1-6H3/t18-,19+,20+,21-,23?,24?,25?,26?,27-,28+,29?,30+,31+,32+,33+,34-,35-,36-,37-,38-,39+,40+,41+,42+,43?,44+/m1/s1;
(4)InChIKey: HCPWJYIKDZWRLK-OFTVQJMASA-N.