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Didemnin B

CAT: 1410-M27812-04Size: 25 mgDry Ice: NoHazardous: No
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CAT#:1410-M27812-04Size:25 mg
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Description
Didemnin B is a cyclic depsipeptide that has antiviral and antitumor activity.
CAS Number
77327-05-0
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
1112.373
Molecular Formula
C57H89N7O15
Notes
Research use only, not for human use.
Receptor
——

Chemical Information

Didemnin B

Didemnin B is a natural product found particularly in Lyngbya majuscula and Trididemnum solidum. It has a role as a metabolite.

CAS Number77327-05-0
PubChem CID122651
IUPAC Name(2S)-N-[(2R)-1-[[(3S,6S,8S,12S,13R,16S,17R,20S,23S)-13-[(2S)-butan-2-yl]-12-hydroxy-20-[(4-methoxyphenyl)methyl]-6,17,21-trimethyl-3-(2-methylpropyl)-2,5,7,10,15,19,22-heptaoxo-8-propan-2-yl-9,18-dioxa-1,4,14,21-tetrazabicyclo[21.3.0]hexacosan-16-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-[(2S)-2-hydroxypropanoyl]-N-methylpyrrolidine-2-carboxamide
Molecular FormulaC57H89N7O15
Molecular Weight1112.4
XLogP5.5
Topological Polar Surface Area288
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count15
Heavy Atom Count79
Formal Charge0
Complexity2150
SMILES
CC[C@H](C)[C@@H]1[C@H](CC(=O)O[C@H](C(=O)[C@@H](C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N([C@H](C(=O)O[C@@H]([C@@H](C(=O)N1)NC(=O)[C@@H](CC(C)C)N(C)C(=O)[C@@H]3CCCN3C(=O)[C@H](C)O)C)CC4=CC=C(C=C4)OC)C)CC(C)C)C)C(C)C)O
InChI
InChI=1S/C57H89N7O15/c1-15-33(8)46-44(66)29-45(67)79-49(32(6)7)48(68)34(9)50(69)58-39(26-30(2)3)54(73)64-25-17-19-41(64)56(75)62(13)43(28-37-20-22-38(77-14)23-21-37)57(76)78-36(11)47(52(71)59-46)60-51(70)42(27-31(4)5)61(12)55(74)40-18-16-24-63(40)53(72)35(10)65/h20-23,30-36,39-44,46-47,49,65-66H,15-19,24-29H2,1-14H3,(H,58,69)(H,59,71)(H,60,70)/t33-,34-,35-,36+,39-,40-,41-,42+,43-,44-,46+,47-,49-/m0/s1
InChIKey
KYHUYMLIVQFXRI-SJPGYWQQSA-N
Chemical Structure
2D Structure
2D structure of Didemnin B
CAS: 77327-05-0
CID: 122651
Formula: C57H89N7O15
MW: 1112.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1112.4
XLogP35.5
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count15
Rotatable Bond Count15
Exact Mass1111.64166516
Monoisotopic Mass1111.64166516
Topological Polar Surface Area288 Ų
Heavy Atom Count79
Formal Charge0
Complexity2150
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
GTR19224544-01Didemnin A
GTR19199298-01Didemnin B
HY-130564Didemnin C
A22814-25Didemnin B 25mg
A22814-5Didemnin B 5mg
A22814-1Didemnin B 1mg
A22814-50Didemnin B 50mg
A22814-10Didemnin B 10mg

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