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12-Acetyltrichilin B

CAT: 0931-TN8801-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN8801-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
95360-12-6
Bioactivity
12-Acetyltrichilin B is a natural product that can be used in related research in the field of life sciences. Its product number is TN8801.
Smiles
C[C@]12[C@]34[C@](C)([C@@H](C[C@]3(O4)[H])C=5C=COC5)[C@@H](OC(C)=O)C(=O)[C@@]1([C@]67[C@@](C[C@H]2O)([C@](C)([C@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]6O)[C@H](OC(C(CC)C)=O)OC7)[H])[H]
Molecular Formula
C37H48O14
Molecular Weight
716.77
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-4,20,21-triacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
CAS Number95360-12-6
PubChem CID176419434
IUPAC Name[(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-4,20,21-triacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
Molecular FormulaC37H48O14
Molecular Weight716.8
XLogP2.2
Topological Polar Surface Area198
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Heavy Atom Count51
Formal Charge0
Complexity1520
SMILES
CCC(C)C(=O)O[C@H]1[C@@]2([C@@H]3C[C@H]([C@@]4([C@@H]([C@@]3(CO1)[C@H]([C@H]([C@H]2OC(=O)C)OC(=O)C)O)C(=O)[C@@H]([C@@]5([C@]46[C@H](O6)C[C@H]5C7=COC=C7)C)OC(=O)C)C)O)C
InChI
InChI=1S/C37H48O14/c1-9-16(2)31(44)50-32-33(6)22-13-23(41)35(8)27(36(22,15-46-32)28(43)26(47-17(3)38)30(33)49-19(5)40)25(42)29(48-18(4)39)34(7)21(20-10-11-45-14-20)12-24-37(34,35)51-24/h10-11,14,16,21-24,26-30,32,41,43H,9,12-13,15H2,1-8H3/t16?,21-,22-,23+,24+,26+,27-,28-,29-,30+,32-,33+,34+,35+,36-,37+/m0/s1
InChIKey
AVSOCPWJWLVCAL-NRLPJFPLSA-N
Chemical Structure
2D Structure
2D structure of [(1S,2R,4R,5R,6S,8R,10S,11S,12R,14R,15R,16S,19R,20R,21S)-4,20,21-triacetyloxy-6-(furan-3-yl)-12,19-dihydroxy-5,11,15-trimethyl-3-oxo-9,17-dioxahexacyclo[13.3.3.01,14.02,11.05,10.08,10]henicosan-16-yl] 2-methylbutanoate
CAS: 95360-12-6
CID: 176419434
Formula: C37H48O14
MW: 716.8
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight716.8
XLogP32.2
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count14
Rotatable Bond Count11
Exact Mass716.30440620
Monoisotopic Mass716.30440620
Topological Polar Surface Area198 Ų
Heavy Atom Count51
Formal Charge0
Complexity1520
Isotope Atom Count0
Defined Atom Stereocenter Count15
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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