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Tunicamycin V

CAT: 0926-RCA05436-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-RCA05436-02Size:5 mg
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CAS Number
66054-36-2
MDL Number
MFCD24849301
Smiles
CC (C) CCCCCCCCCC=CC (=O) NC1C (C (C (OC1OC2C (C (C (C (O2) CO) O) O) NC (=O) C) CC (C3C (C (C (O3) N4C=CC (=O) NC4=O) O) O) O) O) O
Molecular Formula
C38H62N4O16
Molecular Weight
830.9 g/mol
Controlled
No

Chemical Information

Tunicamycin B2

Tunicamycin B2 is a nucleoside that is one of the homologues in the mixture that is tunicamycin, characterised by a 13-methyltetradec-2-enoyl fatty acyl substituent on the amino group of the tunicamine moiety. It has a role as an antimicrobial agent.

CAS Number66054-36-2
PubChem CID11104835
IUPAC Name(E)-N-[(2S,3R,4R,5R,6R)-2-[(2R,3R,4R,5S,6R)-3-acetamido-4,5-dihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-6-[(2R)-2-[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]-2-hydroxyethyl]-4,5-dihydroxyoxan-3-yl]-13-methyltetradec-2-enamide
Molecular FormulaC38H62N4O16
Molecular Weight830.9
XLogP0.2
Topological Polar Surface Area306
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count16
Rotatable Bond Count20
Heavy Atom Count58
Formal Charge0
Complexity1420
SMILES
CC(C)CCCCCCCCC/C=C/C(=O)N[C@@H]1[C@H]([C@H]([C@H](O[C@H]1O[C@@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)NC(=O)C)C[C@H]([C@@H]3[C@H]([C@H]([C@@H](O3)N4C=CC(=O)NC4=O)O)O)O)O)O
InChI
InChI=1S/C38H62N4O16/c1-19(2)13-11-9-7-5-4-6-8-10-12-14-24(46)40-27-31(51)28(48)22(55-37(27)58-36-26(39-20(3)44)30(50)29(49)23(18-43)56-36)17-21(45)34-32(52)33(53)35(57-34)42-16-15-25(47)41-38(42)54/h12,14-16,19,21-23,26-37,43,45,48-53H,4-11,13,17-18H2,1-3H3,(H,39,44)(H,40,46)(H,41,47,54)/b14-12+/t21-,22-,23-,26-,27-,28+,29-,30-,31-,32+,33-,34-,35-,36-,37+/m1/s1
InChIKey
MEYZYGMYMLNUHJ-DIRMKAHISA-N
Chemical Structure
2D Structure
2D structure of Tunicamycin B2
CAS: 66054-36-2
CID: 11104835
Formula: C38H62N4O16
MW: 830.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight830.9
XLogP30.2
Hydrogen Bond Donor Count11
Hydrogen Bond Acceptor Count16
Rotatable Bond Count20
Exact Mass830.41608190
Monoisotopic Mass830.41608190
Topological Polar Surface Area306 Ų
Heavy Atom Count58
Formal Charge0
Complexity1420
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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