Molecule

ID:2301

General Information
Structure
MolImage
Molecular Formula
C₇₉H₁₂₃N₁₅O₃₂
Molecular Mass
1794.90322
Exact Mass
1793.84585685
Charge
0
InChI
InChI=1S/C79H123N15O32/c80-53(49-121-78(109)87-15-7-31-117-35-39-119-37-33-115-29-5-13-83-62-60(66(99)68(62)101)81-9-1-17-89-21-25-91(26-22-89)19-3-11-85-74(107)51-41-54(93(111)112)45-56(43-51)123-76-72(105)70(103)64(97)58(47-95)125-76)50-122-79(110)88-16-8-32-118-36-40-120-38-34-116-30-6-14-84-63-61(67(100)69(63)102)82-10-2-18-90-23-27-92(28-24-90)20-4-12-86-75(108)52-42-55(94(113)114)46-57(44-52)124-77-73(106)71(104)65(98)59(48-96)126-77/h41-46,53,58-59,64-65,70-73,76-77,81-84,95-98,103-106H,1-40,47-50,80H2,(H,85,107)(H,86,108)(H,87,109)(H,88,110)/t58-,59-,64-,65-,70+,71+,72-,73-,76-,77-/m1/s1
InChIKey
BPHYTQORKHDHAH-SKBFATCSSA-N
Canonic Smiles
OC[C@H]1O[C@@H](Oc2cc(cc(c2)[N+](=O)[O-])C(=O)NCCCN2CCN(CC2)CCCNC2=C(C(=O)C2=O)NCCCOCCOCCOCCCNC(=O)OCC(COC(=O)NCCCOCCOCCOCCCNC2=C(C(=O)C2=O)NCCCN2CCN(CC2)CCCNC(=O)c2cc(O[C@@H]3O[C@H](CO)[C@H]([C@@H]([C@H]3O)O)O)cc(c2)[N+](=O)[O-])N)[C@@H]([C@H]([C@@H]1O)O)O
Isomeric Smiles
NC(COC(=O)NCCCOCCOCCOCCCNC1=C(NCCCN2CCN(CCCNC(=O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(c3)[N+](=O)[O-])CC2)C(=O)C1=O)COC(=O)NCCCOCCOCCOCCCNC1=C(NCCCN2CCN(CCCNC(=O)c3cc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc(c3)[N+](=O)[O-])CC2)C(=O)C1=O
Calculated Properties
JChem
Acid pKa
12.00967
H Acceptors
39
H Donor
17
LogD (pH = 5.5)
-13.133428
LogD (pH = 7.4)
-8.343315
Log P
-6.4987845
Molar Refractivity
451.355
Polarizability
173.10518
Polar Surface Area
636.02
Rotatable Bonds
64
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.04
LOG S
-4.25
Solubility (Water)
1.02e-01 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
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Molecule Details
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References
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Bioactivity
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