Molecule

ID:4013

General Information
Structure
MolImage
Molecular Formula
C₇₃H₈₈Cl₂N₁₀O₂₆
Molecular Mass
1592.43722
Exact Mass
1590.52482835
Charge
0
InChI
InChI=1S/C73H88Cl2N10O26/c1-26(2)14-38(79-7)64(96)84-54-56(91)30-9-12-42(36(74)16-30)106-44-18-32-19-45(60(44)111-71-61(58(93)57(92)46(25-86)108-71)110-49-24-73(6,78)63(95)28(4)105-49)107-43-13-10-31(17-37(43)75)59(109-48-23-72(5,77)62(94)27(3)104-48)55-69(101)83-53(70(102)103)35-20-33(87)21-41(89)50(35)34-15-29(8-11-40(34)88)51(66(98)85-55)82-67(99)52(32)81-65(97)39(22-47(76)90)80-68(54)100/h8-13,15-21,26-28,38-39,46,48-49,51-59,61-63,71,79,86-89,91-95H,14,22-25,77-78H2,1-7H3,(H2,76,90)(H,80,100)(H,81,97)(H,82,99)(H,83,101)(H,84,96)(H,85,98)(H,102,103)/t27-,28+,38+,39-,46+,48+,49-,51-,52+,53-,54-,55-,56-,57+,58-,59-,61+,62-,63+,71-,72-,73+/m1/s1
InChIKey
XJHXLMVKYIVZTE-NKSLQJBJSA-N
Canonic Smiles
OC[C@@H]1O[C@H](Oc2c3cc4cc2Oc2ccc(cc2Cl)[C@@H](O[C@H]2C[C@@](C)(N)[C@@H]([C@H](O2)C)O)[C@H]2NC(=O)[C@H](NC(=O)[C@H]4NC(=O)[C@@H](CC(=O)N)NC(=O)[C@@H]([C@@H](c4ccc(O3)c(Cl)c4)O)NC(=O)[C@H](CC(C)C)NC)c3ccc(c(c3)c3c(O)cc(cc3[C@@H](NC2=O)C(=O)O)O)O)[C@H]([C@@H]([C@H]1O)O)O[C@H]1O[C@@H](C)[C@@H]([C@@](C1)(C)N)O
Isomeric Smiles
CN[C@@H](CC(C)C)C(=O)N[C@@H]1[C@H](O)c2ccc(Oc3cc4cc(Oc5ccc(cc5Cl)[C@@H](O[C@H]5C[C@@](C)(N)[C@H](O)[C@@H](C)O5)[C@H]5NC(=O)[C@H](NC(=O)[C@H]4NC(=O)[C@@H](CC(=O)N)NC1=O)c1ccc(O)c(c1)c1c(O)cc(O)cc1[C@@H](NC5=O)C(=O)O)c3O[C@H]1O[C@@H](CO)[C@H](O)[C@@H](O)[C@@H]1O[C@@H]1C[C@](C)(N)[C@@H](O)[C@H](C)O1)c(Cl)c2
Calculated Properties
JChem
Acid pKa
2.9777298
H Acceptors
27
H Donor
20
LogD (pH = 5.5)
-9.053976
LogD (pH = 7.4)
-6.660743
Log P
-4.814062
Molar Refractivity
382.2631
Polarizability
153.8761
Polar Surface Area
574.97
Rotatable Bonds
15
Lipinski's Rule of Five
false
ALOGPS 2.1
Log P
1.16
LOG S
-4.78
Solubility (Water)
2.82e-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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