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4-Hydroxybaumycinol A1

CAT: 0931-TN10544-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10544-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
78919-31-0
Target
Antibiotic, Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
4-Hydroxybaumycinol A1 is an anthracycline antibiotic with antitumor properties.
Smiles
O=C1C=2C=CC=C(O)C2C(=O)C=3C(O)=C4C(=C(O)C13)CC(O)(CC4OC5OC(C)C(OC(OC(C)CO)CC(O)C)C(N)C5)C(O)C
Molecular Formula
C33H43NO13
Molecular Weight
661.693
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

4-Hydroxybaumycinol A1
CAS Number78919-31-0
PubChem CID156954
IUPAC Name7-[4-amino-5-[3-hydroxy-1-(1-hydroxypropan-2-yloxy)butoxy]-6-methyloxan-2-yl]oxy-4,6,9,11-tetrahydroxy-9-(1-hydroxyethyl)-8,10-dihydro-7H-tetracene-5,12-dione
Molecular FormulaC33H43NO13
Molecular Weight661.7
XLogP1.9
Topological Polar Surface Area239
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count10
Heavy Atom Count47
Formal Charge0
Complexity1110
SMILES
CC1C(C(CC(O1)OC2CC(CC3=C2C(=C4C(=C3O)C(=O)C5=C(C4=O)C(=CC=C5)O)O)(C(C)O)O)N)OC(CC(C)O)OC(C)CO
InChI
InChI=1S/C33H43NO13/c1-13(36)8-22(44-14(2)12-35)47-32-15(3)45-23(9-19(32)34)46-21-11-33(43,16(4)37)10-18-25(21)31(42)27-26(29(18)40)28(39)17-6-5-7-20(38)24(17)30(27)41/h5-7,13-16,19,21-23,32,35-38,40,42-43H,8-12,34H2,1-4H3
InChIKey
QSLSPJFMOXHLJX-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-Hydroxybaumycinol A1
CAS: 78919-31-0
CID: 156954
Formula: C33H43NO13
MW: 661.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight661.7
XLogP31.9
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count14
Rotatable Bond Count10
Exact Mass661.27344043
Monoisotopic Mass661.27344043
Topological Polar Surface Area239 Ų
Heavy Atom Count47
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count10
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
HY-N148594-Hydroxybaumycinol A1
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