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Bafilomycin C1

CAT: 0926-NDA97961-01Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-NDA97961-01Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
88979-61-7
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) O) O) O) OC) C
Molecular Formula
C39H60O12
Molecular Weight
720.9 g/mol
Controlled
No

Chemical Information

Bafilomycin C1

Bafilomycin C1 is a macrolide.

CAS Number88979-61-7
PubChem CID10349930
IUPAC Name(E)-4-[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]oxy-4-oxobut-2-enoic acid
Molecular FormulaC39H60O12
Molecular Weight720.9
XLogP6.4
Topological Polar Surface Area178
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Heavy Atom Count51
Formal Charge0
Complexity1350
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)O)O)O)OC)/C
InChI
InChI=1S/C39H60O12/c1-21(2)36-26(7)31(49-33(42)16-15-32(40)41)20-39(46,51-36)28(9)35(44)27(8)37-29(47-10)14-12-13-22(3)17-24(5)34(43)25(6)18-23(4)19-30(48-11)38(45)50-37/h12-16,18-19,21,24-29,31,34-37,43-44,46H,17,20H2,1-11H3,(H,40,41)/b14-12+,16-15+,22-13+,23-18+,30-19-
InChIKey
WUDBXVQNMOTFEE-FUGNQFJWSA-N
Chemical Structure
2D Structure
2D structure of Bafilomycin C1
CAS: 88979-61-7
CID: 10349930
Formula: C39H60O12
MW: 720.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight720.9
XLogP36.4
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count12
Rotatable Bond Count11
Exact Mass720.40847734
Monoisotopic Mass720.40847734
Topological Polar Surface Area178 Ų
Heavy Atom Count51
Formal Charge0
Complexity1350
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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