Triptonine B

CAT: 0931-TN2284Size: 2 mgDry Ice: NoHazardous: No

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CAT#:0931-TN2284Size:2 mg

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24/48H Stock Items & 2 to 6 Weeks non Stock Items.

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CAS Number

168009-85-6

Target

HIV Protease

Related Pathways

Proteases/Proteasome, Microbiology/Virology

Bioactivity

Triptonine B demonstrates potent anti-HIV activity with an EC (50) value of <0.10 microg/mL and an in vitro therapeutic index value of >1000.

Smiles

CC(=O)OC[C@]12[C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]3[C@@H](OC(C)=O)[C@@]11O[C@@]3(C)COC(=O)c3cccnc3CC[C@@](C)(OC(=O)c3ccoc3)C(=O)O[C@@H]([C@H](OC(=O)c3ccoc3)[C@@H]2OC(C)=O)[C@]1(C)O

Molecular Formula

C46H49NO22

Molecular Weight

967.883

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Triptonine B

CAS Number	168009-85-6
PubChem CID	102004801
IUPAC Name	[(1S,3R,15R,18S,19R,20R,21R,22S,23R,24R,25R,26S)-20,22,23,25-tetraacetyloxy-21-(acetyloxymethyl)-15-(furan-3-carbonyloxy)-26-hydroxy-3,15,26-trimethyl-6,16-dioxo-2,5,17-trioxa-11-azapentacyclo[16.7.1.01,21.03,24.07,12]hexacosa-7(12),8,10-trien-19-yl] furan-3-carboxylate
Molecular Formula	C46H49NO22
Molecular Weight	967.9
XLogP	1.6
Topological Polar Surface Area	305
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	17
Heavy Atom Count	69
Formal Charge	0
Complexity	2080

SMILES

CC(=O)OC[C@]12[C@@H]([C@@H]([C@@H]3[C@H]([C@]14[C@@]([C@H]([C@@H]([C@@H]2OC(=O)C)OC(=O)C5=COC=C5)OC(=O)[C@](CCC6=C(C=CC=N6)C(=O)OC[C@@]3(O4)C)(C)OC(=O)C7=COC=C7)(C)O)OC(=O)C)OC(=O)C)OC(=O)C

InChI

InChI=1S/C46H49NO22/c1-22(48)60-21-45-36(64-25(4)51)32(62-23(2)49)31-34(63-24(3)50)46(45)44(8,57)35(33(37(45)65-26(5)52)66-38(53)27-12-16-58-18-27)67-41(56)42(6,68-39(54)28-13-17-59-19-28)14-11-30-29(10-9-15-47-30)40(55)61-20-43(31,7)69-46/h9-10,12-13,15-19,31-37,57H,11,14,20-21H2,1-8H3/t31-,32-,33+,34-,35+,36-,37+,42-,43+,44+,45-,46+/m1/s1

InChIKey

RZVUCQZHOKQLFV-NKVWGZNUSA-N

Chemical Structure

2D Structure

CAS: 168009-85-6

CID: 102004801

Formula: C46H49NO22

MW: 967.9

Interactive 3D Structure

Loading 3D structure...

View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	967.9
XLogP3	1.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	23
Rotatable Bond Count	17
Exact Mass	967.27462219
Monoisotopic Mass	967.27462219
Topological Polar Surface Area	305 Å²
Heavy Atom Count	69
Formal Charge	0
Complexity	2080
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
TBW00240	Triptonine B
372042	Triptonine B discontinued

Triptonine B

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