Molecule

ID:3550

General Information
Structure
MolImage
Molecular Formula
C₂₉H₃₆N₅O₁₈P
Molecular Mass
773.592601
Exact Mass
773.17929597
Charge
0
InChI
InChI=1S/C29H36N5O18P/c1-12(25(42)31-17(28(46)47)4-6-21(38)30-16(27(44)45)5-7-22(39)40)52-53(49,50)51-11-20(37)23(41)19(36)10-34-18-9-14(35)3-2-13(18)8-15-24(34)32-29(48)33-26(15)43/h2-3,8-9,12,16-17,19-20,23,35-37,41H,4-7,10-11H2,1H3,(H,30,38)(H,31,42)(H,39,40)(H,44,45)(H,46,47)(H,49,50)(H,33,43,48)/t12-,16+,17-,19-,20+,23+/m1/s1
InChIKey
GEHSZWRGPHDXJO-ALELSXGZSA-N
Canonic Smiles
O=C(N[C@H](C(=O)O)CCC(=O)O)CC[C@H](C(=O)O)NC(=O)[C@H](O[P@@](=O)(OC[C@@H]([C@H]([C@@H](Cn1c2cc(O)ccc2cc2c1nc(=O)[nH]c2=O)O)O)O)O)C
Isomeric Smiles
C[C@@H](O[P@](=O)(O)OC[C@H](O)[C@@H](O)[C@H](O)Cn1c2cc(O)ccc2cc2c(=O)[nH]c(=O)nc12)C(=O)N[C@H](CCC(=O)N[C@@H](CCC(=O)O)C(=O)O)C(=O)O
Calculated Properties
JChem
Acid pKa
1.7776984
H Acceptors
18
H Donor
11
LogD (pH = 5.5)
-11.459131
LogD (pH = 7.4)
-16.254925
Log P
-3.7293096
Molar Refractivity
170.8802
Polarizability
66.65809
Polar Surface Area
368.55
Rotatable Bonds
20
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-0.97
LOG S
-3.43
Solubility (Water)
2.89e-01 g/l
Data Source
Names and Identifiers
Registration numbers
Properties
No Data Available
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Related Proteins
No Data Available
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Molecular Spectra
No Data Available
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Molecule Details
References
Bioactivity
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