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Oasomycin B

CAT: 0926-TFA45211-02Size: 0.5 mgDry Ice: NoHazardous: No
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CAT#:0926-TFA45211-02Size:0.5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
143452-11-3
Smiles
CC1=NC2=C (N1C) C=C (C (=C2) N) N
Molecular Formula
C61H104O22
Molecular Weight
1,189.50 g/mol
Controlled
No

Chemical Information

Oasomycin B

Oasomycin B is a macrolide.

CAS Number143452-11-3
PubChem CID101679021
IUPAC Name8,10,16,20,24,26,28,30,32,34,36,38-dodecahydroxy-3,7,9,15,19,21,31,33-octamethyl-42-[1-(5-oxooxolan-2-yl)ethyl]-23-[(2S,3S,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1-oxacyclodotetraconta-3,13,17,21,39-pentaen-2-one
Molecular FormulaC61H104O22
Molecular Weight1189.5
XLogP2.1
Topological Polar Surface Area395
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count22
Rotatable Bond Count5
Heavy Atom Count83
Formal Charge0
Complexity2050
SMILES
CC1CCC=C(C(=O)OC(CC=CC(CC(CC(C(C(C(C(CC(CC(CC(C(C=C(C(C(C=CC(C(C=CCCC(C(C1O)C)O)C)O)C)O)C)O[C@@H]2[C@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)O)O)O)O)C)O)C)O)O)O)C(C)C3CCC(=O)O3)C
InChI
InChI=1S/C61H104O22/c1-31-14-10-11-18-45(68)36(6)55(74)32(2)15-12-16-34(4)60(79)81-49(39(9)50-22-23-53(72)80-50)19-13-17-40(63)25-41(64)27-46(69)37(7)56(75)38(8)47(70)28-42(65)26-43(66)29-48(71)51(24-35(5)54(73)33(3)20-21-44(31)67)82-61-59(78)58(77)57(76)52(30-62)83-61/h10,13-14,16-17,20-21,24,31-33,36-52,54-59,61-71,73-78H,11-12,15,18-19,22-23,25-30H2,1-9H3/t31?,32?,33?,36?,37?,38?,39?,40?,41?,42?,43?,44?,45?,46?,47?,48?,49?,50?,51?,52-,54?,55?,56?,57-,58+,59+,61+/m1/s1
InChIKey
QDNMAZUKNSYLDM-OHNVWHHGSA-N
Chemical Structure
2D Structure
2D structure of Oasomycin B
CAS: 143452-11-3
CID: 101679021
Formula: C61H104O22
MW: 1189.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight1189.5
XLogP32.1
Hydrogen Bond Donor Count16
Hydrogen Bond Acceptor Count22
Rotatable Bond Count5
Exact Mass1188.70192494
Monoisotopic Mass1188.70192494
Topological Polar Surface Area395 Ų
Heavy Atom Count83
Formal Charge0
Complexity2050
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count22
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count5
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
O045-0.1MGOasomycin B

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