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YS 822A

CAT: 0931-T35281Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T35281Size:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
130767-46-3
Target
Others
Related Pathways
Others
Bioactivity
YS 822A is a biochemical.
Smiles
CC(C)C1CCCC=CC=CC=CC=CC(CC2OC(O)(CC(O)C2C(O)=O)CC(O)CC(O)C(O)CCC(=O)O1)OC1OC(C)C(O)C(N)C1O
Molecular Formula
C37H59NO14
Molecular Weight
741.86
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

YS 822A

structure given in first source; isolated from Streptoverticillum eurocidicum

CAS Number130767-46-3
PubChem CID6440840
IUPAC Name(15Z,17E,19E,21E)-23-[(2R,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy-1,3,5,6,27-pentahydroxy-9-oxo-11-propan-2-yl-10,29-dioxabicyclo[23.3.1]nonacosa-15,17,19,21-tetraene-26-carboxylic acid
Molecular FormulaC37H59NO14
Molecular Weight741.9
XLogP-0.7
Topological Polar Surface Area259
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count4
Heavy Atom Count52
Formal Charge0
Complexity1240
SMILES
C[C@@H]1[C@H]([C@@H]([C@@H]([C@@H](O1)OC/2CC3C(C(CC(O3)(CC(CC(C(CCC(=O)OC(CCC/C=C\C=C\C=C\C=C2)C(C)C)O)O)O)O)O)C(=O)O)O)N)O
InChI
InChI=1S/C37H59NO14/c1-21(2)28-14-12-10-8-6-4-5-7-9-11-13-24(50-36-34(45)32(38)33(44)22(3)49-36)18-29-31(35(46)47)27(42)20-37(48,52-29)19-23(39)17-26(41)25(40)15-16-30(43)51-28/h4-9,11,13,21-29,31-34,36,39-42,44-45,48H,10,12,14-20,38H2,1-3H3,(H,46,47)/b5-4+,8-6-,9-7+,13-11+/t22-,23?,24?,25?,26?,27?,28?,29?,31?,32+,33-,34+,36+,37?/m1/s1
InChIKey
HCAJMOSNTHQEGE-HEVHWGFOSA-N
Chemical Structure
2D Structure
2D structure of YS 822A
CAS: 130767-46-3
CID: 6440840
Formula: C37H59NO14
MW: 741.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight741.9
XLogP3-0.7
Hydrogen Bond Donor Count9
Hydrogen Bond Acceptor Count15
Rotatable Bond Count4
Exact Mass741.39355556
Monoisotopic Mass741.39355556
Topological Polar Surface Area259 Ų
Heavy Atom Count52
Formal Charge0
Complexity1240
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count9
Defined Bond Stereocenter Count4
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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