Molecule

ID:105251

General Information
Structure
MolImage
Molecular Formula
C₅₁H₇₉NO₁₃
Molecular Mass
914.17186
Exact Mass
913.55514159
Charge
0
InChI
InChI=1S/C51H79NO13/c1-30-16-12-11-13-17-31(2)42(61-8)28-38-21-19-36(7)51(60,65-38)48(57)49(58)52-23-15-14-18-39(52)50(59)64-43(33(4)26-37-20-22-40(53)44(27-37)62-9)29-41(54)32(3)25-35(6)46(56)47(63-10)45(55)34(5)24-30/h11-13,16-17,25,30,32-34,36-40,42-44,46-47,53,56,60H,14-15,18-24,26-29H2,1-10H3
InChIKey
QFJCIRLUMZQUOT-UHFFFAOYSA-N
Canonic Smiles
COC1CC(CCC1O)CC(C1OC(=O)C2CCCCN2C(=O)C(=O)C2(O)OC(CCC2C)CC(OC)/C(=C\C=C\C=C\C(CC(C(=O)C(C(/C(=C/C(C(=O)C1)C)/C)O)OC)C)C)/C)C
Isomeric Smiles
COC1CC(CCC1O)CC(C)C1CC(=O)C(C)/C=C(\C)/C(O)C(OC)C(=O)C(C)CC(C)/C=C/C=C/C=C(/C)\C(CC2CCC(C)C(O)(O2)C(=O)C(=O)N2CCCCC2C(=O)O1)OC
Calculated Properties
JChem
Acid pKa
9.963728
H Acceptors
12
H Donor
3
LogD (pH = 5.5)
7.4508247
LogD (pH = 7.4)
7.4496565
Log P
7.45084
Molar Refractivity
250.6632
Polarizability
97.655174
Polar Surface Area
195.43
Rotatable Bonds
6
Lipinski's Rule of Five
false
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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