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Bafilomycin B1

CAT: 0926-NDA89956-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-NDA89956-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
88899-56-3
MDL Number
MFCD32197371
Smiles
CC1CC (=CC=CC (C (OC (=O) C (=CC (=CC (C1O) C) C) OC) C (C) C (C (C) C2 (CC (C (C (O2) C (C) C) C) OC (=O) C=CC (=O) NC3=C (CCC3=O) O) O) O) OC) C
Molecular Formula
C44H65NO13
Molecular Weight
815.99 g/mol
Controlled
No

Chemical Information

Bafilomycin B1

Bafilomycin B1 is a macrolide.

CAS Number88899-56-3
PubChem CID13375090
IUPAC Name[2-hydroxy-2-[3-hydroxy-4-[(4E,6E,12E,14Z)-10-hydroxy-3,15-dimethoxy-7,9,11,13-tetramethyl-16-oxo-1-oxacyclohexadeca-4,6,12,14-tetraen-2-yl]pentan-2-yl]-5-methyl-6-propan-2-yloxan-4-yl] (E)-4-[(2-hydroxy-5-oxocyclopenten-1-yl)amino]-4-oxobut-2-enoate
Molecular FormulaC44H65NO13
Molecular Weight816.0
XLogP5.9
Topological Polar Surface Area207
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Heavy Atom Count58
Formal Charge0
Complexity1670
SMILES
CC1C/C(=C/C=C/C(C(OC(=O)/C(=C/C(=C/C(C1O)C)/C)/OC)C(C)C(C(C)C2(CC(C(C(O2)C(C)C)C)OC(=O)/C=C/C(=O)NC3=C(CCC3=O)O)O)O)OC)/C
InChI
InChI=1S/C44H65NO13/c1-23(2)41-28(7)35(56-37(49)18-17-36(48)45-38-31(46)15-16-32(38)47)22-44(53,58-41)30(9)40(51)29(8)42-33(54-10)14-12-13-24(3)19-26(5)39(50)27(6)20-25(4)21-34(55-11)43(52)57-42/h12-14,17-18,20-21,23,26-30,33,35,39-42,46,50-51,53H,15-16,19,22H2,1-11H3,(H,45,48)/b14-12+,18-17+,24-13+,25-20+,34-21-
InChIKey
KFUFLYSBMNNJTF-UNPKUBMASA-N
Chemical Structure
2D Structure
2D structure of Bafilomycin B1
CAS: 88899-56-3
CID: 13375090
Formula: C44H65NO13
MW: 816.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight816.0
XLogP35.9
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count13
Rotatable Bond Count12
Exact Mass815.44559113
Monoisotopic Mass815.44559113
Topological Polar Surface Area207 Ų
Heavy Atom Count58
Formal Charge0
Complexity1670
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count12
Defined Bond Stereocenter Count5
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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