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Agosterol A

CAT: 0931-T29729-02Size: 50 mgDry Ice: NoHazardous: No
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CAT#:0931-T29729-02Size:50 mg
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CAS Number
213549-32-7
Target
Others
Related Pathways
Others
Bioactivity
Agosterol A is isolated from marine sponge Spongia.
Smiles
C[C@@]12[C@]([C@@H](OC(C)=O)[C@@H](OC(C)=O)CC1)([C@@H](OC(C)=O)C=C3[C@@]2([C@H](O)C[C@@]4(C)[C@]3(CC[C@@]4([C@@H]([C@@H](CCC(C)C)O)C)[H])[H])[H])[H]
Molecular Formula
C33H52O8
Molecular Weight
576.76
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Agosterol A

Agosterol A has been reported in Spongia with data available.

CAS Number213549-32-7
PubChem CID10348156
IUPAC Name[(3S,4R,5S,6S,9R,10R,11R,13R,14R,17R)-4,6-diacetyloxy-11-hydroxy-17-[(2S,3R)-3-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Molecular FormulaC33H52O8
Molecular Weight576.8
XLogP5
Topological Polar Surface Area119
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Heavy Atom Count41
Formal Charge0
Complexity1040
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(C[C@H]([C@H]3C2=C[C@@H]([C@@H]4[C@@]3(CC[C@@H]([C@@H]4OC(=O)C)OC(=O)C)C)OC(=O)C)O)C)[C@@H](CCC(C)C)O
InChI
InChI=1S/C33H52O8/c1-17(2)9-12-25(37)18(3)23-10-11-24-22-15-28(40-20(5)35)30-31(41-21(6)36)27(39-19(4)34)13-14-32(30,7)29(22)26(38)16-33(23,24)8/h15,17-18,23-31,37-38H,9-14,16H2,1-8H3/t18-,23+,24-,25+,26+,27-,28-,29+,30-,31-,32+,33+/m0/s1
InChIKey
SUIRSZOPEPPNGJ-JGEDILIOSA-N
Chemical Structure
2D Structure
2D structure of Agosterol A
CAS: 213549-32-7
CID: 10348156
Formula: C33H52O8
MW: 576.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight576.8
XLogP35
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count11
Exact Mass576.36621861
Monoisotopic Mass576.36621861
Topological Polar Surface Area119 Ų
Heavy Atom Count41
Formal Charge0
Complexity1040
Isotope Atom Count0
Defined Atom Stereocenter Count12
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS5779361Agosterol A

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