Molecule
ID:119571
General Information
Molecular Formula
C₂₇H₄₄ClNO₃
Molecular Mass
466.09616
Exact Mass
465.30097195
Charge
0
InChI
InChI=1S/C27H43NO3.ClH/c1-15-4-7-25-27(3,31)21-6-5-17-18(20(21)14-28(25)13-15)11-22-19(17)12-24(30)23-10-16(29)8-9-26(22,23)2;/h15-23,25,29,31H,4-14H2,1-3H3;1H/t15-,16?,17+,18+,19-,20?,21?,22-,23?,25-,26+,27-;/m0./s1
InChIKey
YQZXJXQRTYZUEJ-ZJVBSTRDSA-N
Canonic Smiles
OC1CC[C@]2(C(C1)C(=O)C[C@@H]1[C@@H]2C[C@@H]2[C@H]1CCC1C2CN2C[C@@H](C)CC[C@H]2[C@@]1(C)O)C.Cl
Isomeric Smiles
N12[C@H]([C@](C3C([C@H]4[C@H]([C@H]5[C@@H]([C@@]6(C(C(=O)C5)CC(CC6)O)C)C4)CC3)C1)(O)C)CC[C@@H](C2)C.Cl
Calculated Properties
JChem
Acid pKa
14.159264
H Acceptors
4
H Donor
2
LogD (pH = 5.5)
-0.224424
LogD (pH = 7.4)
0.79780567
Log P
3.22053
Molar Refractivity
122.4585
Polarizability
48.92162
Polar Surface Area
60.77
Rotatable Bonds
0
Lipinski's Rule of Five
true
Data Source
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Names and Identifiers
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Registration numbers
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Properties
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Related Proteins
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Molecular Spectra
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Molecule Details
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References
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Bioactivity
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