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866030-36-6

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Basic Information
CAS No.: 866030-36-6
Name: Aliskiren inter-6
Article Data: 1
Molecular Structure:
Molecular Structure of 866030-36-6 (Aliskiren inter-6)
Formula: C26H44N2O7
Molecular Weight: 496.645
Synonyms: Aliskiren inter-6;[(1S,3S)-3-[[4-Methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-[(methoxymethylamino)carbonyl]-4-methylpentyl]carbamic acid 1,1-dimethylethyl ester;
Density: 1.068 g/cm3
PSA: 104.35000
LogP: 4.71050
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Specification

The CAS register number of [(1S,3S)-3-[[4-Methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-[(methoxymethylamino)carbonyl]-4-methylpentyl]carbamic acid 1,1-dimethylethyl ester is 866030-36-6. It also can be called as Carbamic acid,[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-[(methoxymethylamino)carbonyl]-4-methylpentyl]-,1,1-dimethylethyl ester (9CI) and the systematic name about this chemical is carbamic acid, N-[(1S,3S)-3-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-[(methoxymethylamino)carbonyl]-4-methylpentyl]-, 1,1-dimethylethyl ester.

Physical properties about [(1S,3S)-3-[[4-Methoxy-3-(3-methoxypropoxy)phenyl]methyl]-1-[(methoxymethylamino)carbonyl]-4-methylpentyl]carbamic acid 1,1-dimethylethyl ester are: (1)ACD/LogP: 4.72; (2)ACD/LogD (pH 5.5): 4.71; (3)ACD/LogD (pH 7.4): 4.71; (4)ACD/BCF (pH 5.5): 2254.35; (5)ACD/BCF (pH 7.4): 2253.9; (6)ACD/KOC (pH 5.5): 8743.57; (7)ACD/KOC (pH 7.4): 8741.81; (8)#H bond acceptors: 9; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 16; (11)Polar Surface Area: 95.56Å2; (12)Index of Refraction: 1.495; (13)Molar Refractivity: 135.73 cm3; (14)Molar Volume: 464.9 cm3; (15)Polarizability: 53.81x10-24cm3; (16)Surface Tension: 36.6 dyne/cm.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)[C@@H](Cc1ccc(c(c1)OCCCOC)OC)C[C@@H](C(=O)N(C)OC)NC(=O)OC(C)(C)C
(2)InChI: InChI=1/C26H44N2O7/c1-18(2)20(15-19-11-12-22(32-8)23(16-19)34-14-10-13-31-7)17-21(24(29)28(6)33-9)27-25(30)35-26(3,4)5/h11-12,16,18,20-21H,10,13-15,17H2,1-9H3,(H,27,30)/t20-,21-/m0/s1
(3)InChIKey: GWFZECPIAVGFPI-SFTDATJTBO
(4)Std. InChI: InChI=1S/C26H44N2O7/c1-18(2)20(15-19-11-12-22(32-8)23(16-19)34-14-10-13-31-7)17-21(24(29)28(6)33-9)27-25(30)35-26(3,4)5/h11-12,16,18,20-21H,10,13-15,17H2,1-9H3,(H,27,30)/t20-,21-/m0/s1
(5)Std. InChIKey: GWFZECPIAVGFPI-SFTDATJTSA-N