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152646-95-2

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Basic Information
CAS No.: 152646-95-2
Name: 2-Deoxy-3-O-(9-phenylnonanoyl)-2-[3(S)-(9-phenylnonanoyloxy)tetradecanamido]-4-O-sulfo-D-glucopyranose monosodium salt
Molecular Structure:
Molecular Structure of 152646-95-2 (2-Deoxy-3-O-(9-phenylnonanoyl)-2-[3(S)-(9-phenylnonanoyloxy)tetradecanamido]-4-O-sulfo-D-glucopyranose monosodium salt)
Formula: C50H78NNaO12S
Molecular Weight: 940.21
Synonyms: D-Glucose,2-deoxy-2-[[1-oxo-3-[(1-oxo-9-phenylnonyl)oxy]tetradecyl]amino]-,3-benzenenonanoate 4-(hydrogen sulfate), monosodium salt, (S)-;ONO 4007;
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  • Ono-4007 sodium salt

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    152646-95-2

    Ono-4007 sodium salt

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Specification

The Ono-4007 sodium salt, with the CAS registry number 152646-95-2, is also known as 2-Deoxy-3-O-(9-phenylnonanoyl)-2-[3(S)-(9-phenylnonanoyloxy)tetradecanamido]-4-O-sulfo-D-glucopyranose monosodium salt. This chemical's molecular formula is C50H78NNaO12S and molecular weight is 940.21. What's more, its IUPAC name is Sodium [(2R,3R,4R,5R)-1, 2-dihydroxy-6-oxo-4-(9-phenylnonanoyloxy)-5-[[(3S)-3-(9-phenylnonanoyloxy)tetradecanoyl]amino]hexan-3-yl] sulfate and systematic name is called Sodium 2-deoxy-3-O-(9-phenylnonanoyl)-2-({(3S)-3-[(9-phenylnonanoyl)oxy]tetradecanoyl}amino)-4-O-sulfonato-D-glucose.

Physical properties about Ono-4007 sodium salt are: (1) ACD/LogP: 15.83; (2) # of Rule of 5 Violations: 3; (3) ACD/LogD (pH 5.5): 12.33; (4) ACD/LogD (pH 7.4): 12.33; (5) ACD/BCF (pH 5.5): 1000000; (6) ACD/BCF (pH 7.4): 1000000; (7) ACD/KOC (pH 5.5): 3064382; (8) ACD/KOC (pH 7.4): 3064351.75; (9) #H bond acceptors: 13; (10) #H bond donors: 4; (11) #Freely Rotating Bonds: 44; (12) Polar Surface Area: 180.42 Å2.

You can still convert the following datas into molecular structure:
(1) SMILES: [Na+].O=C(O[C@@H](CCCCCCCCCCC)CC(=O)N[C@@H](C=O)[C@@H](OC(=O)CCCCCCCCc1ccccc1)[C@H](OS([O-])(=O)=O)[C@H](O)CO)CCCCCCCCc2ccccc2
(2) InChI: InChI=1/C50H79NO12S.Na/c1-2-3-4-5-6-7-8-15-26-35-43(61-47(56)36-27-16-11-9-13-20-29-41-31-22-18-23-32-41)38-46(55)51-44(39-52)49(50(45(54)40-53)63-64(58,59)60)62-48(57)37-28-17-12-10-14-21-30-42-33-24-19-25-34-42;/h18-19,22-25,31-34,39,43-45,49-50,53-54H,2-17,20-21,26-30,35-38,40H2,1H3,(H,51,55)(H,58,59,60);/q;+1/p-1/t43-,44-,45+,49+,50+;/m0./s1
(3) InChIKey: RGYRFKPZWVWWBI-AGTPVDFUBY