Molecule

ID:130471

General Information
Structure
MolImage
Molecular Formula
C₄₆H₆₂N₄O₁₁
Molecular Mass
847.00468
Exact Mass
846.44150882
Charge
0
InChI
InChI=1S/C46H62N4O11/c1-22(2)21-50-18-16-46(17-19-50)48-34-31-32-39(54)28(8)42-33(31)43(56)45(10,61-42)59-20-15-30(58-11)25(5)41(60-29(9)51)27(7)38(53)26(6)37(52)23(3)13-12-14-24(4)44(57)47-36(40(32)55)35(34)49-46/h12-15,20,22-23,25-27,30,37-38,41,49,52-54H,16-19,21H2,1-11H3,(H,47,57)/b13-12-,20-15-,24-14-/t23-,25+,26+,27+,30-,37-,38+,41+,45-/m0/s1
InChIKey
ATEBXHFBFRCZMA-DVAZEERGSA-N
Canonic Smiles
CO[C@H]1/C=C\O[C@@]2(C)Oc3c(C2=O)c2C4=NC5(NC4=C(C(=O)c2c(c3C)O)NC(=O)/C(=C\C=C/[C@@H]([C@@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]1C)OC(=O)C)C)O)C)O)C)/C)CCN(CC5)CC(C)C
Isomeric Smiles
CC(C)CN1CCC2(CC1)N=C1c3c4C(=O)[C@@]5(C)O/C=C\[C@H](OC)[C@@H](C)[C@@H](OC(=O)C)[C@H](C)[C@H](O)[C@H](C)[C@@H](O)[C@@H](C)/C=C\C=C(\C)/C(=O)NC(=C1N2)C(=O)c3c(O)c(C)c4O5
Calculated Properties
JChem
Acid pKa
7.928939
H Acceptors
13
H Donor
5
LogD (pH = 5.5)
2.148673
LogD (pH = 7.4)
3.8497198
Log P
4.178413
Molar Refractivity
232.6445
Polarizability
88.737564
Polar Surface Area
205.55
Rotatable Bonds
5
Lipinski's Rule of Five
false
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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