Molecule

ID:528

General Information
Structure
MolImage
Molecular Formula
C₄₇H₇₅NO₁₇
Molecular Mass
926.0949
Exact Mass
925.50349995
Charge
0
InChI
InChI=1S/C47H75NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-35(65-47-45(60)42(48)44(59)30(4)64-47)26-39(56)41(46(61)62)38(55)24-34(52)23-37(54)36(53)20-19-31(49)21-32(50)22-33(51)25-40(57)63-29(3)28(2)43(27)58/h5-6,8,10-18,27-33,35-39,41-45,47,49-51,53-56,58-60H,7,9,19-26,48H2,1-4H3,(H,61,62)/b6-5+,10-8+,13-11+,14-12+,17-15+,18-16+/t27?,28?,29?,30-,31?,32?,33?,35?,36?,37?,38?,39?,41?,42+,43?,44-,45+,47?/m1/s1
InChIKey
ZDFDJJJGIRGMBE-AFARJNEBSA-N
Canonic Smiles
OC1CCC(O)C(O)CC(=O)CC(O)C(C(=O)O)C(O)CC(/C=C/C=C/C=C/C=C/CC/C=C/C=C/C(C(C(C(OC(=O)CC(CC(C1)O)O)C)C)O)C)OC1O[C@H](C)[C@H]([C@@H]([C@@H]1O)N)O
Isomeric Smiles
O1C(OC2CC(O)C(C(O)CC(=O)CC(O)C(O)CCC(O)CC(O)CC(O)CC(=O)OC(C(C(O)C(C)/C=C/C=C/CC/C=C/C=C/C=C/C=C/2)C)C)C(=O)O)[C@@H](O)[C@@H](N)[C@H](O)[C@H]1C
Calculated Properties
JChem
Acid pKa
3.6208467
H Acceptors
17
H Donor
12
LogD (pH = 5.5)
-2.669163
LogD (pH = 7.4)
-2.6722584
Log P
-2.6661546
Molar Refractivity
245.175
Polarizability
95.01487
Polar Surface Area
327.45
Rotatable Bonds
3
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-2.82
LOG S
-4.15
Solubility (Water)
6.60e-02 g/l
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
No Data Available
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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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