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2-Hydroxyaclacinomycin B

CAT: 0931-TN9870-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN9870-01Size:10 mg
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CAS Number
85819-82-5
Target
Antibacterial
Related Pathways
Microbiology/Virology
Bioactivity
2-Hydroxyaclacinomycin B is an anthracycline antibiotic. It can be found in Streptomyces galilaeus A-862 (FERM BP-45) . This compound significantly inhibits RNA synthesis and exhibits antitumor activity.
Smiles
O=C1C=2C=C(O)C=C(O)C2C(=O)C=3C(O)=C4C(=CC13)C(C(=O)OC)C(O)(CC)CC4OC5OC(C)C(OC6OC(C)C7OC8OC(C(=O)CC8OC7C6)C)C(N(C)C)C5
Molecular Formula
C42H51NO16
Molecular Weight
825.851
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

2-Hydroxyaclacinomycin B

structure given in first source

CAS Number85819-82-5
PubChem CID174515
IUPAC Namemethyl 4-[4-(dimethylamino)-5-[(5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl)oxy]-6-methyloxan-2-yl]oxy-2-ethyl-2,5,7,9-tetrahydroxy-6,11-dioxo-3,4-dihydro-1H-tetracene-1-carboxylate
Molecular FormulaC42H51NO16
Molecular Weight825.8
XLogP3.5
Topological Polar Surface Area226
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Heavy Atom Count59
Formal Charge0
Complexity1610
SMILES
CCC1(CC(C2=C(C3=C(C=C2C1C(=O)OC)C(=O)C4=C(C3=O)C(=CC(=C4)O)O)O)OC5CC(C(C(O5)C)OC6CC7C(C(O6)C)OC8C(O7)CC(=O)C(O8)C)N(C)C)O
InChI
InChI=1S/C42H51NO16/c1-8-42(51)15-28(32-20(34(42)40(50)52-7)11-22-33(37(32)49)36(48)31-21(35(22)47)9-19(44)10-25(31)46)57-29-12-23(43(5)6)38(17(3)53-29)58-30-14-26-39(18(4)54-30)59-41-27(56-26)13-24(45)16(2)55-41/h9-11,16-18,23,26-30,34,38-39,41,44,46,49,51H,8,12-15H2,1-7H3
InChIKey
YKOJDLMFXPQKSN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 2-Hydroxyaclacinomycin B
CAS: 85819-82-5
CID: 174515
Formula: C42H51NO16
MW: 825.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight825.8
XLogP33.5
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count17
Rotatable Bond Count8
Exact Mass825.32078454
Monoisotopic Mass825.32078454
Topological Polar Surface Area226 Ų
Heavy Atom Count59
Formal Charge0
Complexity1610
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count14
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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