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CDR-H3/C2

CAT: 0926-FC108474-02Size: 1000 µgDry Ice: NoHazardous: No
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CAS Number
149475-21-8
Synonyms
H-Cys-Asp-Leu-Ile-Tyr-Tyr-Asp-Tyr-Glu-Glu-Asp-Tyr-Tyr-Phe-Asp-Cys-OH; H-CDLIYYDYEEDYYFDC-OH
MDL Number
MFCD00237375
Smiles
CC[C@H] (C) [C@H]1C (=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[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[C@H] (C (=O) N[C@@H] (CSSC[C@@H] (C (=O) N[C@H] (C (=O) N[C@H] (C (=O) N1) CC (C) C) CC (=O) O) N) C (=O) O) CC (=O) O) CC2=CC=CC=C2) CC3=CC=C (C=C3) O) CC4=CC=C (C=C4) O) CC (=O) O) CCC (=O) O) CCC (=O) O) CC5=CC=C (C=C5) O) CC (=O) O) CC6=CC=C (C=C6) O) CC7=CC=C (C=C7) O
Molecular Formula
C98H120N16O34S2
Molecular Weight
2,130.22 g/mol
Controlled
No

Chemical Information

Cdr-H3/C2
CAS Number149475-21-8
PubChem CID131698011
IUPAC Name(4R,7S,10S,13S,16S,19S,22S,25S,28S,31S,34S,37S,40S,43S,46S,49R)-49-amino-10-benzyl-40-[(2S)-butan-2-yl]-22,25-bis(2-carboxyethyl)-7,19,31,46-tetrakis(carboxymethyl)-13,16,28,34,37-pentakis[(4-hydroxyphenyl)methyl]-43-(2-methylpropyl)-6,9,12,15,18,21,24,27,30,33,36,39,42,45,48-pentadecaoxo-1,2-dithia-5,8,11,14,17,20,23,26,29,32,35,38,41,44,47-pentadecazacyclopentacontane-4-carboxylic acid
Molecular FormulaC98H120N16O34S2
Molecular Weight2130.2
XLogP-1.2
Topological Polar Surface Area875
Hydrogen Bond Donor Count28
Hydrogen Bond Acceptor Count37
Rotatable Bond Count31
Heavy Atom Count150
Formal Charge0
Complexity4590
SMILES
CC[C@H](C)[C@H]1C(=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[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[C@H](C(=O)N[C@@H](CSSC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC(C)C)CC(=O)O)N)C(=O)O)CC(=O)O)CC2=CC=CC=C2)CC3=CC=C(C=C3)O)CC4=CC=C(C=C4)O)CC(=O)O)CCC(=O)O)CCC(=O)O)CC5=CC=C(C=C5)O)CC(=O)O)CC6=CC=C(C=C6)O)CC7=CC=C(C=C7)O
InChI
InChI=1S/C98H120N16O34S2/c1-5-49(4)82-97(146)112-70(41-55-19-29-60(119)30-20-55)91(140)106-69(40-54-17-27-59(118)28-18-54)90(139)110-73(44-80(128)129)94(143)107-66(37-51-11-21-56(115)22-12-51)86(135)101-62(31-33-76(120)121)84(133)100-63(32-34-77(122)123)85(134)109-72(43-79(126)127)93(142)108-68(39-53-15-25-58(117)26-16-53)88(137)105-67(38-52-13-23-57(116)24-14-52)87(136)104-65(36-50-9-7-6-8-10-50)89(138)111-74(45-81(130)131)95(144)113-75(98(147)148)47-150-149-46-61(99)83(132)102-71(42-78(124)125)92(141)103-64(35-48(2)3)96(145)114-82/h6-30,48-49,61-75,82,115-119H,5,31-47,99H2,1-4H3,(H,100,133)(H,101,135)(H,102,132)(H,103,141)(H,104,136)(H,105,137)(H,106,140)(H,107,143)(H,108,142)(H,109,134)(H,110,139)(H,111,138)(H,112,146)(H,113,144)(H,114,145)(H,120,121)(H,122,123)(H,124,125)(H,126,127)(H,128,129)(H,130,131)(H,147,148)/t49-,61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,82-/m0/s1
InChIKey
DEXYGHUAFZRBPN-KRKQNTPWSA-N
Chemical Structure
2D Structure
2D structure of Cdr-H3/C2
CAS: 149475-21-8
CID: 131698011
Formula: C98H120N16O34S2
MW: 2130.2
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight2130.2
XLogP3-1.2
Hydrogen Bond Donor Count28
Hydrogen Bond Acceptor Count37
Rotatable Bond Count31
Exact Mass2129.7627821
Monoisotopic Mass2128.7594273
Topological Polar Surface Area875 Ų
Heavy Atom Count150
Formal Charge0
Complexity4590
Isotope Atom Count0
Defined Atom Stereocenter Count17
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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