Molecule

ID:130980

General Information
Structure
MolImage
Molecular Formula
C₁₀₂H₁₅₇N₃₃O₂₉S₂
Molecular Mass
2373.67168
Exact Mass
2372.12663817
Charge
0
InChI
InChI=1S/C102H157N33O29S2/c1-9-52(5)81-98(163)118-44-76(142)119-55(8)85(150)125-63(31-32-73(103)139)89(154)132-70(48-136)87(152)117-46-78(144)123-65(38-51(3)4)86(151)116-47-79(145)124-72(97(162)130-68(42-74(104)140)94(159)133-71(49-137)96(161)129-67(41-57-22-15-12-16-23-57)93(158)126-61(25-18-35-113-101(108)109)88(153)128-64(83(105)148)39-58-27-29-59(138)30-28-58)50-166-165-37-33-75(141)122-66(40-56-20-13-11-14-21-56)92(157)120-54(7)84(149)115-45-77(143)121-60(24-17-34-112-100(106)107)90(155)135-82(53(6)10-2)99(164)131-69(43-80(146)147)95(160)127-62(91(156)134-81)26-19-36-114-102(110)111/h11-16,20-23,27-30,51-55,60-72,81-82,136-138H,9-10,17-19,24-26,31-50H2,1-8H3,(H2,103,139)(H2,104,140)(H2,105,148)(H,115,149)(H,116,151)(H,117,152)(H,118,163)(H,119,142)(H,120,157)(H,121,143)(H,122,141)(H,123,144)(H,124,145)(H,125,150)(H,126,158)(H,127,160)(H,128,153)(H,129,161)(H,130,162)(H,131,164)(H,132,154)(H,133,159)(H,134,156)(H,135,155)(H,146,147)(H4,106,107,112)(H4,108,109,113)(H4,110,111,114)/t52-,53-,54+,55-,60-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,81-,82-/m0/s1
InChIKey
KOTNGLBJBRUJNY-SFMKBCJBSA-N
Canonic Smiles
CC[C@@H]([C@@H]1NC(=O)[C@H](CCCNC(=N)N)NC(=O)CNC(=O)[C@@H](C)NC(=O)[C@@H](NC(=O)CCSSC[C@H](NC(=O)CNC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CNC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC1=O)CC(=O)O)CCCNC(=N)N)[C@H](CC)C)C)CCC(=O)N)CO)CC(C)C)C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccc(cc1)O)CCCNC(=N)N)Cc1ccccc1)CO)CC(=O)N)Cc1ccccc1)C
Isomeric Smiles
CC[C@H](C)[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)NCC(=O)N[C@@H](CSSCCC(=O)N[C@H](C(=O)N[C@@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CCCNC(=N)N)CC(=O)O)[C@@H](C)CC)CCCNC(=N)N)C)Cc1ccccc1)C(=O)N[C@@H](CC(=O)N)C(=O)N[C@@H](CO)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)N)CC(C)C)CO)CCC(=O)N)C
Calculated Properties
JChem
Acid pKa
3.7376816
H Acceptors
38
H Donor
37
LogD (pH = 5.5)
-20.065788
LogD (pH = 7.4)
-20.052608
Log P
-17.658697
Molar Refractivity
624.9355
Polarizability
230.95346
Polar Surface Area
1024.06
Rotatable Bonds
44
Lipinski's Rule of Five
false
Data Source
Loading...
Names and Identifiers
Loading...
Registration numbers
Loading...
Properties
Loading...
Related Proteins
No Data Available
Click here to submit data
Molecular Spectra
No Data Available
Click here to submit data
Molecule Details
暂无数据
点击上传数据
References
Loading...
Bioactivity
Loading...