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CAS No.: | 945619-74-9 |
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Name: | OPHIOPOGONIN D |
Molecular Structure: | |
Formula: | C44H70O16 |
Molecular Weight: | 855.02 |
Synonyms: | 25(R)-Ruscogenin1-O-[a-L-rhamnopyranosyl-(1?;2)][b-D-xylopyranosyl-(1?;3)]-b-D-fucopyranoside;Deacetylophiopogonin C;OJV-V;Ophiopogonin D;β-D-Xylopyranosyl 6-deoxy-α-L-mannopyranosyl-(1->2)-6-deoxy-1-C-[(3β,14ξ,25R)-3-hydroxyspirost-5-en-1-yl]-β-D-gulopyranoside;Ophiopogonin D; |
Density: | 1.427 g/cm3 |
Melting Point: | 263-265 °C |
The β-D-gulopyranoside, β-D-xylopyranosyl O-6-deoxy-α-L-mannopyranosyl-(1->2)-6-deoxy-1-C-[(3β,14ξ,25R)-3-hydroxyspirost-5-en-1-yl]-, with the CAS registry number 945619-74-9, is a kind of organics, and should be stored in the dry and cool environment. And the molecular formula of the chemical is C44H70O16.
The characteristics of β-D-gulopyranoside, β-D-xylopyranosyl O-6-deoxy-α-L-mannopyranosyl-(1->2)-6-deoxy-1-C-[(3β,14ξ,25R)-3-hydroxyspirost-5-en-1-yl]- are as followings: (1)ACD/LogP: 2.71; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 2.711; (4)ACD/LogD (pH 7.4): 2.711; (5)ACD/BCF (pH 5.5): 67.686; (6)ACD/BCF (pH 7.4): 67.686; (7)ACD/KOC (pH 5.5): 710.567; (8)ACD/KOC (pH 7.4): 710.565; (9)#H bond acceptors: 16; (10)#H bond donors: 9; (11)#Freely Rotating Bonds: 14; (12)Polar Surface Area: 246.68 Å2; (13)Index of Refraction: 1.628; (14)Molar Refractivity: 212.645 cm3; (15)Molar Volume: 599.019 cm3; (16)Polarizability: 84.299×10-24cm3; (17)Surface Tension: 72.381 dyne/cm; (18)Density: 1.427 g/cm3.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)CC4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5(C(C[C@@H](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
(2)InChI: InChI=1/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
(3)InChIKey: HCPWJYIKDZWRLK-NZJLRHDKBO