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Enniatin B1 5mg

CAT: 0628-A24136-5Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0628-A24136-5Size:5 mg
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CAS Number
19914-20-6

Chemical Information

Enniatin B1

UQCSETXJXJTMKO-UMURLBKASA-N has been reported in Fusarium, Pinus sylvestris, and other organisms with data available.

CAS Number19914-20-6
PubChem CID11262300
IUPAC Name(3S,6R,9S,12R,15S,18R)-3-[(2S)-butan-2-yl]-4,10,16-trimethyl-6,9,12,15,18-penta(propan-2-yl)-1,7,13-trioxa-4,10,16-triazacyclooctadecane-2,5,8,11,14,17-hexone
Molecular FormulaC34H59N3O9
Molecular Weight653.8
XLogP6.9
Topological Polar Surface Area140
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Heavy Atom Count46
Formal Charge0
Complexity1100
SMILES
CC[C@H](C)[C@H]1C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N([C@H](C(=O)O[C@@H](C(=O)N1C)C(C)C)C(C)C)C)C(C)C)C(C)C)C)C(C)C
InChI
InChI=1S/C34H59N3O9/c1-16-22(12)25-34(43)46-27(20(8)9)30(39)36(14)23(17(2)3)32(41)44-26(19(6)7)29(38)35(13)24(18(4)5)33(42)45-28(21(10)11)31(40)37(25)15/h17-28H,16H2,1-15H3/t22-,23-,24-,25-,26+,27+,28+/m0/s1
InChIKey
UQCSETXJXJTMKO-UMURLBKASA-N
Chemical Structure
2D Structure
2D structure of Enniatin B1
CAS: 19914-20-6
CID: 11262300
Formula: C34H59N3O9
MW: 653.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight653.8
XLogP36.9
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count9
Rotatable Bond Count7
Exact Mass653.42513047
Monoisotopic Mass653.42513047
Topological Polar Surface Area140 Ų
Heavy Atom Count46
Formal Charge0
Complexity1100
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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