Molecule

ID:3833

General Information
Structure
MolImage
Molecular Formula
C₄₉H₆₅N₃O₁₅
Molecular Mass
936.0515
Exact Mass
935.4415684
Charge
0
InChI
InChI=1S/C49H65N3O15/c1-25-12-10-13-26(2)48(61)50-38-39(52-17-20-63-21-18-52)44(59)35-36(43(38)58)42(57)30(6)46-37(35)47(60)49(7,67-46)65-19-15-32(62-9)27(3)45(29(5)41(56)28(4)40(25)55)66-34(54)24-64-33(53)22-31-14-11-16-51(8)23-31/h10-13,15-16,19,23,25,27-29,32,35-36,40-41,45,55-59H,14,17-18,20-22,24H2,1-9H3,(H,50,61)/b12-10-,19-15-,26-13-/t25-,27+,28-,29+,32-,35-,36+,40-,41-,45-,49+/m1/s1
InChIKey
CHVBGOATCBIEAJ-UDTOXXEUSA-N
Canonic Smiles
CO[C@@H]1/C=C\O[C@@]2(C)OC3=C(C2=O)[C@@H]2C(=C(N4CCOCC4)C(=C([C@@H]2C(=C3C)O)O)NC(=O)/C(=C\C=C/[C@H]([C@H]([C@H]([C@H]([C@@H]([C@@H]([C@H]1C)OC(=O)COC(=O)CC1=CN(C=CC1)C)C)O)C)O)C)/C)O
Isomeric Smiles
CO[C@@H]1/C=C\O[C@@]2(C)OC3=C([C@H]4[C@@H](C(=C3C)O)C(=C(NC(=O)/C(=C\C=C/[C@@H](C)[C@@H](O)[C@@H](C)[C@@H](O)[C@H](C)[C@H](OC(=O)COC(=O)CC3=CN(C)C=CC3)[C@H]1C)/C)C(=C4O)N1CCOCC1)O)C2=O
Calculated Properties
JChem
Acid pKa
-1.2924532
H Acceptors
15
H Donor
6
LogD (pH = 5.5)
-1.7454743
LogD (pH = 7.4)
-1.8030971
Log P
-1.7480594
Molar Refractivity
254.2703
Polarizability
95.53345
Polar Surface Area
243.32
Rotatable Bonds
9
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
2.48
LOG S
-4.34
Solubility (Water)
4.24e-02 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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