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Quinocycline B

CAT: 0931-TN10876-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN10876-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
37231-76-8
Target
Antibacterial, Antibiotic
Related Pathways
Microbiology/Virology
Bioactivity
Quinocycline B is a quinone and other glycoside antibiotic that demonstrates resistance to Gram-positive bacteria.
Smiles
C[C@]12O[C@]3([C@](C=4C([C@H]1O[C@H]5C[C@@H](O)[C@](C(C)=O)(O)[C@H](C)O5)=CC6=C(C4O)C(=O)C=7C(C6=O)=C(O)C=CC7)(C2)[H])C=C8C(N3)=NCC8
Molecular Formula
C33H32N2O10
Molecular Weight
616.62
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Quinocycline B

Quinocycline B has been reported in Micromonospora with data available.

CAS Number37231-76-8
PubChem CID216205
IUPAC Name(1S,16R,17R,19S)-16-[(2S,4R,5S,6S)-5-acetyl-4,5-dihydroxy-6-methyloxan-2-yl]oxy-3,10-dihydroxy-17-methylspiro[18-oxapentacyclo[15.2.1.02,15.04,13.06,11]icosa-2,4(13),6(11),7,9,14-hexaene-19,5'-3,6-dihydro-2H-pyrrolo[2,3-b]pyrrole]-5,12-dione
Molecular FormulaC33H32N2O10
Molecular Weight616.6
XLogP1.8
Topological Polar Surface Area184
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count3
Heavy Atom Count45
Formal Charge0
Complexity1400
SMILES
C[C@H]1[C@@]([C@@H](C[C@@H](O1)O[C@@H]2C3=CC4=C(C(=C3[C@@H]5C[C@]2(O[C@@]56C=C7CCN=C7N6)C)O)C(=O)C8=C(C4=O)C(=CC=C8)O)O)(C(=O)C)O
InChI
InChI=1S/C33H32N2O10/c1-13(36)33(42)14(2)43-22(10-21(33)38)44-29-18-9-17-25(26(39)16-5-4-6-20(37)24(16)27(17)40)28(41)23(18)19-12-31(29,3)45-32(19)11-15-7-8-34-30(15)35-32/h4-6,9,11,14,19,21-22,29,37-38,41-42H,7-8,10,12H2,1-3H3,(H,34,35)/t14-,19-,21+,22-,29+,31+,32-,33+/m0/s1
InChIKey
IWQFYWITNQDEGF-ISOVBQQUSA-N
Chemical Structure
2D Structure
2D structure of Quinocycline B
CAS: 37231-76-8
CID: 216205
Formula: C33H32N2O10
MW: 616.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight616.6
XLogP31.8
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count11
Rotatable Bond Count3
Exact Mass616.20569522
Monoisotopic Mass616.20569522
Topological Polar Surface Area184 Ų
Heavy Atom Count45
Formal Charge0
Complexity1400
Isotope Atom Count0
Defined Atom Stereocenter Count8
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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