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51801-29-7

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Basic Information
CAS No.: 51801-29-7
Name: octadecanoic acid - 4-O-hexopyranosylhexose (1:1)
Molecular Structure:
Molecular Structure of 51801-29-7 (octadecanoic acid - 4-O-hexopyranosylhexose (1:1))
Formula: C30H58O13
Molecular Weight: 626.7737
Synonyms: Octadecanoic acid - 4-O-hexopyranosylhexose (1:1);
Boiling Point: 774.5 °C at 760 mmHg
Flash Point: 288.9 °C
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  • octadecanoic acid - 4-O-hexopyranosylhexose (1:1)

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Specification

The Octadecanoic acid; 2, 3, 5, 6-tetrahydroxy-4-[3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexanal, with the CAS registry number 51801-29-7, is also known as Octadecanoic acid - 4-O-hexopyranosylhexose (1:1). This chemical's molecular formula is C30H58O13 and molecular weight is 626.7737. What's more, its IUPAC name is Octadecanoic acid; 2, 3, 5, 6-tetrahydroxy-4-[3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyhexanal.

Physical properties about Octadecanoic acid; 2, 3, 5, 6-tetrahydroxy-4-[3, 4, 5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-hexanal are: (1)ACD/LogP: -4.05; (2)# of Rule of 5 Violations: 2; (3)#H bond acceptors: 11; (4)#H bond donors: 8; (5)#Freely Rotating Bonds: 16; (6)Polar Surface Area: 109.37 Å2; (7)Flash Point: 288.9 °C; (8)Enthalpy of Vaporization: 128.52 kJ/mol; (9)Boiling Point: 774.5 °C at 760 mmHg; (10)Vapour Pressure: 1.05E-27 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: O=C(O)CCCCCCCCCCCCCCCCC.O=CC(O)C(O)C(OC1OC(C(O)C(O)C1O)CO)C(O)CO
(2) InChI: InChI=1/C18H36O2.C12H22O11/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;13-1-4(16)7(18)11(5(17)2-14)23-12-10(21)9(20)8(19)6(3-15)22-12/h2-17H2,1H3,(H,19,20);1,4-12,14-21H,2-3H2
(3) InChIKey: DQFUQHWIFQEYOU-UHFFFAOYAJ