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Leptomycin B

CAT: 0127-BUP08666-06Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP08666-06Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
87081-35-4
Synonyms
LMB, CI 940
Purity
=95%
Smiles
CC\C(\C=C\[C@H]1OC(=O)C=C[C@@H]1C)=C\[C@H](C)C\C=C\C(\C)=C\[C@@H](C)C(=O)[C@@H](C)[C@H](O)[C@@H](C)C\C(C)=C\C(O)=O

Chemical Information

Leptomycin B

Leptomycin B is a leptomycin having a (2E,10E,12E,16Z,18E)-double bond configuration as well as an ethyl substituent at position 17. It has a role as an antifungal agent and a bacterial metabolite. It is a hydroxy polyunsaturated fatty acid and a leptomycin. It is functionally related to a tetracosanoic acid.

CAS Number87081-35-4
PubChem CID6917907
IUPAC Name(2E,5S,6R,7S,9R,10E,12E,15R,16Z,18E)-17-ethyl-6-hydroxy-3,5,7,9,11,15-hexamethyl-19-[(2S,3S)-3-methyl-6-oxo-2,3-dihydropyran-2-yl]-8-oxononadeca-2,10,12,16,18-pentaenoic acid
Molecular FormulaC33H48O6
Molecular Weight540.7
XLogP7.9
Topological Polar Surface Area101
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count15
Heavy Atom Count39
Formal Charge0
Complexity1020
SMILES
CC/C(=C/[C@H](C)C/C=C/C(=C/[C@@H](C)C(=O)[C@@H](C)[C@@H]([C@@H](C)C/C(=C/C(=O)O)/C)O)/C)/C=C/[C@H]1[C@H](C=CC(=O)O1)C
InChI
InChI=1S/C33H48O6/c1-9-28(14-15-29-24(5)13-16-31(36)39-29)19-22(3)12-10-11-21(2)17-25(6)32(37)27(8)33(38)26(7)18-23(4)20-30(34)35/h10-11,13-17,19-20,22,24-27,29,33,38H,9,12,18H2,1-8H3,(H,34,35)/b11-10+,15-14+,21-17+,23-20+,28-19-/t22-,24+,25-,26+,27-,29+,33-/m1/s1
InChIKey
YACHGFWEQXFSBS-XYERBDPFSA-N
Chemical Structure
2D Structure
2D structure of Leptomycin B
CAS: 87081-35-4
CID: 6917907
Formula: C33H48O6
MW: 540.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight540.7
XLogP37.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count15
Exact Mass540.34508925
Monoisotopic Mass540.34508925
Topological Polar Surface Area101 Ų
Heavy Atom Count39
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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