Omphalotin A

CAT: 0931-TN7749-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0931-TN7749-01Size:10 mg

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CAS Number

186511-50-2

Target

Parasite

Related Pathways

Microbiology/Virology

Bioactivity

Omphalotin A, a cyclic peptide, exhibits nematicidal activity [1].

Smiles

C(C=1C=2C(NC1)=CC=CC2)[C@H]3C(=O)N(C)[C@@H](C(C)C)C(=O)N[C@@]([C@H](CC)C)(C(=O)N(C)[C@@H]([C@H](C)C)C(=O)N(C)[C@@H]([C@@H](C)C)C(=O)N(C)CC(=O)N(C)[C@@H]([C@H](C)C)C(=O)N(C)[C@@]([C@H](CC)C)(C(=O)N(C)CC(=O)N[C@@H](C(C)C)C(=O)N(C)[C@@]([C@H](CC)C)(C(=O)N(C)CC(=O)N3)[H])[H])[H]

Molecular Formula

C69H115N13O12

Molecular Weight

1318.73

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Omphalotin A

Omphalotin A has been reported in Omphalotus olearius with data available.

CAS Number	186511-50-2
PubChem CID	10820275
IUPAC Name	(3S,6S,9S,12S,15S,21S,24S,30S,33S)-9,21,30-tris[(2S)-butan-2-yl]-15-(1H-indol-3-ylmethyl)-1,4,7,13,19,22,28,31,34-nonamethyl-3,6,12,24,33-penta(propan-2-yl)-1,4,7,10,13,16,19,22,25,28,31,34-dodecazacyclohexatriacontane-2,5,8,11,14,17,20,23,26,29,32,35-dodecone
Molecular Formula	C69H115N13O12
Molecular Weight	1318.7
XLogP	7.9
Topological Polar Surface Area	286
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	13
Heavy Atom Count	94
Formal Charge	0
Complexity	2650

SMILES

CC[C@H](C)[C@H]1C(=O)N([C@H](C(=O)N([C@H](C(=O)N(CC(=O)N([C@H](C(=O)N([C@H](C(=O)N(CC(=O)N[C@H](C(=O)N([C@H](C(=O)N(CC(=O)N[C@H](C(=O)N([C@H](C(=O)N1)C(C)C)C)CC2=CNC3=CC=CC=C32)C)[C@@H](C)CC)C)C(C)C)C)[C@@H](C)CC)C)C(C)C)C)C)C(C)C)C)C(C)C)C

InChI

InChI=1S/C69H115N13O12/c1-26-43(14)54-64(89)79(22)58(42(12)13)69(94)80(23)56(40(8)9)65(90)76(19)37-52(85)77(20)57(41(10)11)68(93)82(25)60(45(16)28-3)67(92)75(18)36-51(84)72-53(38(4)5)63(88)81(24)59(44(15)27-2)66(91)74(17)35-50(83)71-49(33-46-34-70-48-32-30-29-31-47(46)48)62(87)78(21)55(39(6)7)61(86)73-54/h29-32,34,38-45,49,53-60,70H,26-28,33,35-37H2,1-25H3,(H,71,83)(H,72,84)(H,73,86)/t43-,44-,45-,49-,53-,54-,55-,56-,57-,58-,59-,60-/m0/s1

InChIKey

RPRXGEAIZUOLRT-SNXGSGAFSA-N

Chemical Structure

2D Structure

CAS: 186511-50-2

CID: 10820275

Formula: C69H115N13O12

MW: 1318.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	1318.7
XLogP3	7.9
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	12
Rotatable Bond Count	13
Exact Mass	1317.87881615
Monoisotopic Mass	1317.87881615
Topological Polar Surface Area	286 Å²
Heavy Atom Count	94
Formal Charge	0
Complexity	2650
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

Alternative Products

Catalog	Name
HY-P5957-01	Omphalotin A

Omphalotin A

Chemical Information

Alternative Products

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