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Apoarantoin

CAT: 0931-T30101-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T30101-03Size:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
19885-52-0
Target
Others
Related Pathways
Others
Bioactivity
Apoarantoin is a biochemical.
Smiles
CC(=O)OC1C=COC=C2CC34SSC5(CC6=CC=CC(O)C6N5C3=O)C(=O)N4C12 |c:5,18,t:8,16|
Molecular Formula
C20H18N2O6S2
Molecular Weight
446.49
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Apoarantoin
CAS Number19885-52-0
PubChem CID197992
IUPAC Name[(4S,5S,15S,16S)-16-hydroxy-2,13-dioxo-8-oxa-22,23-dithia-3,14-diazahexacyclo[10.9.2.01,14.03,12.04,10.015,20]tricosa-6,9,17,19-tetraen-5-yl] acetate
Molecular FormulaC20H18N2O6S2
Molecular Weight446.5
XLogP-0.7
Topological Polar Surface Area147
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Heavy Atom Count30
Formal Charge0
Complexity1020
SMILES
CC(=O)O[C@H]1C=COC=C2[C@@H]1N3C(=O)C45CC6=CC=C[C@@H]([C@H]6N4C(=O)C3(C2)SS5)O
InChI
InChI=1S/C20H18N2O6S2/c1-10(23)28-14-5-6-27-9-12-8-20-17(25)21-15-11(3-2-4-13(15)24)7-19(21,29-30-20)18(26)22(20)16(12)14/h2-6,9,13-16,24H,7-8H2,1H3/t13-,14-,15-,16-,19?,20?/m0/s1
InChIKey
UJHGIUXXTQBPOA-RBJZZQKESA-N
Chemical Structure
2D Structure
2D structure of Apoarantoin
CAS: 19885-52-0
CID: 197992
Formula: C20H18N2O6S2
MW: 446.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight446.5
XLogP3-0.7
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count8
Rotatable Bond Count2
Exact Mass446.06062865
Monoisotopic Mass446.06062865
Topological Polar Surface Area147 Ų
Heavy Atom Count30
Formal Charge0
Complexity1020
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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CatalogName
MBS5779734Apoarantoin

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