Molecule

ID:128849

General Information
Structure
MolImage
Molecular Formula
C₃₇H₄₄ClNO₆
Molecular Mass
634.20136
Exact Mass
633.28571581
Charge
0
InChI
InChI=1S/C37H44ClNO6/c1-15(2)28-27(40)31-37(45-31)23(43-28)9-10-33(6)34(7)18(8-11-35(33,37)41)29-25-24-21(39-30(25)34)14-20(38)17-12-16(3)19-13-22(32(4,5)44-29)36(19,42)26(17)24/h14,18-19,22-23,27-29,31,39-42H,1,3,8-13H2,2,4-7H3
InChIKey
JDUWHZOLEDOQSR-UHFFFAOYSA-N
Canonic Smiles
CC(=C)C1OC2CCC3(C(C42C(C1O)O4)(O)CCC1C3(C)c2[nH]c3c4c2C1OC(C)(C)C1C2(c4c(c(c3)Cl)CC(=C)C2C1)O)C
Isomeric Smiles
CC(=C)C1C(C2C3(O2)C(O1)CCC1(C3(CCC2C1(c1c3C2OC(C2CC4C2(c2c3c(cc(c2CC4=C)Cl)[nH]1)O)(C)C)C)O)C)O
Calculated Properties
JChem
Acid pKa
12.726915
H Acceptors
6
H Donor
4
LogD (pH = 5.5)
4.3208504
LogD (pH = 7.4)
4.3208485
Log P
4.3208504
Molar Refractivity
168.9462
Polarizability
68.34126
Polar Surface Area
107.47
Rotatable Bonds
1
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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