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Vineomycin B2

CAT: 0926-FDA92852-03Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0926-FDA92852-03Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
80928-52-5
MDL Number
MFCD09752773
Smiles
COC1=C (C (=O) C2=C (C1=O) C=CC (=C2) C#N) OC
Molecular Formula
C49H58O18
Molecular Weight
935.00 g/mol
Controlled
No

Chemical Information

Vineomycin B2

Vineomycin B2 is an anthraquinone.

CAS Number80928-52-5
PubChem CID196552
IUPAC Name(3R)-4-[1,5-dihydroxy-6-[(2R,4R,5S,6R)-4-hydroxy-6-methyl-5-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxyoxan-2-yl]-9,10-dioxoanthracen-2-yl]-3-methyl-3-[(2S,5S,6S)-6-methyl-5-[[(2R,6S)-6-methyl-5-oxo-2H-pyran-2-yl]oxy]oxan-2-yl]oxybutanoic acid
Molecular FormulaC49H58O18
Molecular Weight935.0
XLogP5
Topological Polar Surface Area249
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count13
Heavy Atom Count67
Formal Charge0
Complexity1890
SMILES
C[C@H]1[C@H](CC[C@@H](O1)O[C@@H]2[C@H](O[C@H](C[C@H]2O)C3=C(C4=C(C=C3)C(=O)C5=C(C4=O)C=CC(=C5O)C[C@](C)(CC(=O)O)O[C@H]6CC[C@@H]([C@@H](O6)C)O[C@H]7C=CC(=O)[C@@H](O7)C)O)C)O[C@H]8C=CC(=O)[C@@H](O8)C
InChI
InChI=1S/C49H58O18/c1-22-31(50)11-15-38(60-22)64-34-13-17-40(62-24(34)3)66-48-26(5)59-36(19-33(48)52)28-9-10-30-43(45(28)56)47(58)29-8-7-27(44(55)42(29)46(30)57)20-49(6,21-37(53)54)67-41-18-14-35(25(4)63-41)65-39-16-12-32(51)23(2)61-39/h7-12,15-16,22-26,33-36,38-41,48,52,55-56H,13-14,17-21H2,1-6H3,(H,53,54)/t22-,23-,24-,25-,26+,33+,34-,35-,36+,38-,39-,40-,41-,48+,49+/m0/s1
InChIKey
NIXHEPPGVVKFMQ-SVDKGFTASA-N
Chemical Structure
2D Structure
2D structure of Vineomycin B2
CAS: 80928-52-5
CID: 196552
Formula: C49H58O18
MW: 935.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight935.0
XLogP35
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count18
Rotatable Bond Count13
Exact Mass934.36231500
Monoisotopic Mass934.36231500
Topological Polar Surface Area249 Ų
Heavy Atom Count67
Formal Charge0
Complexity1890
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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