Molecule

ID:1368

General Information
Structure
MolImage
Molecular Formula
C₅₃H₈₃NO₁₄
Molecular Mass
958.22442
Exact Mass
957.58135634
Charge
0
InChI
InChI=1S/C53H83NO14/c1-32-16-12-11-13-17-33(2)44(63-8)30-40-21-19-38(7)53(62,68-40)50(59)51(60)54-23-15-14-18-41(54)52(61)67-45(35(4)28-39-20-22-43(66-25-24-55)46(29-39)64-9)31-42(56)34(3)27-37(6)48(58)49(65-10)47(57)36(5)26-32/h11-13,16-17,27,32,34-36,38-41,43-46,48-49,55,58,62H,14-15,18-26,28-31H2,1-10H3/b13-11+,16-12+,33-17+,37-27+/t32-,34+,35-,36-,38-,39-,40+,41+,43+,44-,45?,46+,48+,49-,53-/m0/s1
InChIKey
HKVAMNSJSFKALM-CYUZEOOHSA-N
Canonic Smiles
OCCO[C@@H]1CC[C@H](C[C@H]1OC)C[C@@H](C1OC(=O)[C@H]2CCCCN2C(=O)C(=O)[C@@]2(O)O[C@H](CC[C@@H]2C)C[C@H](OC)/C(=C/C=C/C=C/[C@@H](C[C@@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)C1)C)/C)O)OC)C)C)/C)C
Isomeric Smiles
C1(=O)[C@@H]2N(C(=O)C(=O)[C@]3(O[C@H](CC[C@@H]3C)C[C@@H](/C(=C/C=C/C=C/[C@@H](C[C@@H](C(=O)[C@@H]([C@@H](/C(=C/[C@H](C(=O)CC(O1)[C@@H](C)C[C@H]1C[C@H]([C@@H](CC1)OCCO)OC)C)/C)O)OC)C)C)/C)OC)O)CCCC2
Calculated Properties
JChem
Acid pKa
9.96375
H Acceptors
13
H Donor
3
LogD (pH = 5.5)
7.4038496
LogD (pH = 7.4)
7.4026814
Log P
7.4038644
Molar Refractivity
261.7067
Polarizability
102.04239
Polar Surface Area
204.66
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
5.01
LOG S
-5.77
Solubility (Water)
1.63e-03 g/l
Data Source
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Names and Identifiers
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Registration numbers
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Properties
No Data Available
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Related Proteins
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Molecular Spectra
No Data Available
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Molecule Details
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References
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Bioactivity
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