Didemnin B

CAT: 1596-AR-D07000-01Size: 10 UnitsDry Ice: NoHazardous: No

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CAT#:1596-AR-D07000-01Size:10 Units

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CAS Number

77327-05-0

Molecular Formula

C57H89N7O15

Molecular Weight

1112.37

API Name

Didemnin

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 Number	77327-05-0
PubChem CID	122651
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 Formula	C57H89N7O15
Molecular Weight	1112.4
XLogP	5.5
Topological Polar Surface Area	288
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	15
Heavy Atom Count	79
Formal Charge	0
Complexity	2150

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

CAS: 77327-05-0

CID: 122651

Formula: C57H89N7O15

MW: 1112.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1112.4
XLogP3	5.5
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	15
Exact Mass	1111.64166516
Monoisotopic Mass	1111.64166516
Topological Polar Surface Area	288 Å²
Heavy Atom Count	79
Formal Charge	0
Complexity	2150
Isotope Atom Count	0
Defined Atom Stereocenter Count	13
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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Catalog	Name
GTR19224544-01	Didemnin A
GTR19199298-01	Didemnin B
HY-130564	Didemnin C
A22814-25	Didemnin B 25mg
A22814-5	Didemnin B 5mg
A22814-1	Didemnin B 1mg
A22814-50	Didemnin B 50mg
A22814-10	Didemnin B 10mg

Didemnin B

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