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75410-53-6

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Basic Information
CAS No.: 75410-53-6
Name: Echinoside A
Molecular Structure:
Molecular Structure of 75410-53-6 (Echinoside A)
Formula: C54H88NaO26S
Molecular Weight: 1207.32
Synonyms: Holothurin A2;
PSA: 403.88000
LogP: -0.31440
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Specification

The Echinoside A, with the CAS registry number 75410-53-6, is also known as Holothurin A2. This chemical's molecular formula is C54H88NaO26S and molecular weight is 1208.3151. What's more, its systematic name is Lanost-9(11)-en-18-one, 18, 20-epoxy-12, 17-dihydroxy-3-[[O--3-O-methylhexopyranosyl-(1->3)-O-hexopyranosyl-(1->4)-O--6-deoxyhexopyranosyl-(1->2)-4-O-sulfopentopyranosyl]oxy]-, sodium salt (1:1).

Physical properties about Echinoside A are: (1)ACD/LogP: 4.66; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 1.16; (4)ACD/LogD (pH 7.4): 1.16; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 2.59; (8)ACD/KOC (pH 7.4): 2.59; (9)#H bond acceptors: 26; (10)#H bond donors: 12; (11)#Freely Rotating Bonds: 28; (12)Polar Surface Area: 271.88 Å2.

You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].O=S(=O)(O)OC9COC(OC5C(C)(C)C3C(/C2=C/C(O)C41C(=O)OC(C)(CCCC(C)C)C4(O)CCC1(C)C2CC3)(C)CC5)C(OC8OC(C)C(OC7OC(CO)C(O)C(OC6OC(CO)C(O)C(OC)C6O)C7O)C(O)C8O)C9O
(2) InChI: InChI=1/C54H88O26S.Na/c1-23(2)11-10-15-52(8)53(66)18-17-51(7)25-12-13-30-49(4,5)32(14-16-50(30,6)26(25)19-31(57)54(51,53)48(65)79-52)75-47-43(35(60)29(22-71-47)80-81(67,68)69)78-44-37(62)36(61)40(24(3)72-44)76-46-39(64)42(34(59)28(21-56)74-46)77-45-38(63)41(70-9)33(58)27(20-55)73-45;/h19,23-25,27-47,55-64,66H,10-18,20-22H2,1-9H3,(H,67,68,69);/q;+1
(3) InChIKey: JEBRMYZXRSTSKU-UHFFFAOYAS