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CAT: 0926-RDC20762-03Size: 2 mgDry Ice: NoHazardous: No
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CAT#:0926-RDC20762-03Size:2 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1341207-62-2
Smiles
CN1C (C (=O) NC (C (=O) NC (C (=O) NCC (=O) NC (C1=O) CC2=CC=C (C=C2) O) CC3=CC4=CC=CC=C4C=C3) CCCN=C (N) N) CCCNC (=O) C5=CC=C (C=C5) CNC (=O) CN6CCN (CCN (CCN (CC6) CC (=O) O) CC (=O) O) CC (=O) O
Molecular Formula
C60H80N14O14
Molecular Weight
1,221.4 g/mol
Controlled
No

Chemical Information

Boclatixafortide
CAS Number1341207-62-2
PubChem CID54575322
IUPAC Name2-[4,7-bis(carboxymethyl)-10-[2-[[4-[3-[(2R,5S,8S,14R)-5-[3-(diaminomethylideneamino)propyl]-14-[(4-hydroxyphenyl)methyl]-1-methyl-8-(naphthalen-2-ylmethyl)-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propylcarbamoyl]phenyl]methylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
Molecular FormulaC60H80N14O14
Molecular Weight1221.4
XLogP-6.3
Topological Polar Surface Area404
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count23
Heavy Atom Count88
Formal Charge0
Complexity2330
SMILES
CN1[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@@H](C1=O)CC2=CC=C(C=C2)O)CC3=CC4=CC=CC=C4C=C3)CCCN=C(N)N)CCCNC(=O)C5=CC=C(C=C5)CNC(=O)CN6CCN(CCN(CCN(CC6)CC(=O)O)CC(=O)O)CC(=O)O
InChI
InChI=1S/C60H80N14O14/c1-70-49(9-5-20-63-55(84)43-16-10-40(11-17-43)33-65-51(77)35-71-22-24-72(36-52(78)79)26-28-74(38-54(82)83)29-27-73(25-23-71)37-53(80)81)58(87)68-46(8-4-21-64-60(61)62)57(86)69-47(32-41-12-15-42-6-2-3-7-44(42)30-41)56(85)66-34-50(76)67-48(59(70)88)31-39-13-18-45(75)19-14-39/h2-3,6-7,10-19,30,46-49,75H,4-5,8-9,20-29,31-38H2,1H3,(H,63,84)(H,65,77)(H,66,85)(H,67,76)(H,68,87)(H,69,86)(H,78,79)(H,80,81)(H,82,83)(H4,61,62,64)/t46-,47-,48+,49+/m0/s1
InChIKey
OSUJVKAXNLHVRB-HUMWUIFSSA-N
Chemical Structure
2D Structure
2D structure of Boclatixafortide
CAS: 1341207-62-2
CID: 54575322
Formula: C60H80N14O14
MW: 1221.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1221.4
XLogP3-6.3
Hydrogen Bond Donor Count12
Hydrogen Bond Acceptor Count19
Rotatable Bond Count23
Exact Mass1220.59784328
Monoisotopic Mass1220.59784328
Topological Polar Surface Area404 Ų
Heavy Atom Count88
Formal Charge0
Complexity2330
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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