Molecule

ID:3683

General Information
Structure
MolImage
Molecular Formula
C₃₂H₃₄N₉O₁₅P
Molecular Mass
815.637421
Exact Mass
815.19119806
Charge
0
InChI
InChI=1S/C32H34N9O15P/c33-27(47)24-19(41(13-35-24)30-26(46)25(45)20(56-30)12-55-57(52,53)54)8-9-21(42)40(11-15-3-6-17-23(36-15)29(49)39-32(34)38-17)16-4-1-14(2-5-16)28(48)37-18(31(50)51)7-10-22(43)44/h1-6,8-9,13,18,20,25-26,30,45-46H,7,10-12H2,(H2,33,47)(H,37,48)(H,43,44)(H,50,51)(H2,52,53,54)(H3,34,38,39,49)/b9-8+/t18-,20+,25+,26-,30-/m1/s1
InChIKey
XRZABKCMPVBQFX-PXOKFWMZSA-N
Canonic Smiles
OC(=O)CC[C@H](C(=O)O)NC(=O)c1ccc(cc1)N(C(=O)/C=C/c1n(cnc1C(=O)N)[C@@H]1O[C@H]([C@@H]([C@H]1O)O)COP(=O)(O)O)Cc1ccc2c(n1)c(=O)[nH]c(n2)N
Isomeric Smiles
NC(=O)c1c(/C=C/C(=O)N(Cc2ccc3nc(N)[nH]c(=O)c3n2)c2ccc(cc2)C(=O)N[C@H](CCC(=O)O)C(=O)O)n(cn1)[C@@H]1O[C@@H](COP(=O)(O)O)[C@H](O)[C@H]1O
Calculated Properties
JChem
Acid pKa
1.2095056
H Acceptors
18
H Donor
10
LogD (pH = 5.5)
-8.448875
LogD (pH = 7.4)
-13.200915
Log P
-3.506909
Molar Refractivity
190.4972
Polarizability
71.58534
Polar Surface Area
381.74
Rotatable Bonds
16
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
-1.02
LOG S
-3.86
Solubility (Water)
1.13e-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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