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5,9-epi-Phlomiol

CAT: 0931-TN8589-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0931-TN8589-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1621908-70-0
Bioactivity
5,9-epi-Phlomiol is a natural product that can be used in related research in the field of life sciences. Its product number is TN8589.
Smiles
O[C@@]12[C@@]([C@H](O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)OC=C1C(OC)=O)([C@@](C)(O)[C@@H](O)[C@H]2O)[H]
Molecular Formula
C17H26O13
Molecular Weight
438.38
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

9-Epi-phlomiol
CAS Number1621908-70-0
PubChem CID14137123
IUPAC Namemethyl 4a,5,6,7-tetrahydroxy-7-methyl-1-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,5,6,7a-tetrahydrocyclopenta[c]pyran-4-carboxylate
Molecular FormulaC17H26O13
Molecular Weight438.4
XLogP-4.1
Topological Polar Surface Area216
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Heavy Atom Count30
Formal Charge0
Complexity699
SMILES
CC1(C2C(OC=C(C2(C(C1O)O)O)C(=O)OC)OC3C(C(C(C(O3)CO)O)O)O)O
InChI
InChI=1S/C17H26O13/c1-16(25)10-15(30-14-9(21)8(20)7(19)6(3-18)29-14)28-4-5(13(24)27-2)17(10,26)12(23)11(16)22/h4,6-12,14-15,18-23,25-26H,3H2,1-2H3
InChIKey
QNOVPOGNFVHQOK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 9-Epi-phlomiol
CAS: 1621908-70-0
CID: 14137123
Formula: C17H26O13
MW: 438.4
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight438.4
XLogP3-4.1
Hydrogen Bond Donor Count8
Hydrogen Bond Acceptor Count13
Rotatable Bond Count5
Exact Mass438.13734088
Monoisotopic Mass438.13734088
Topological Polar Surface Area216 Ų
Heavy Atom Count30
Formal Charge0
Complexity699
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count11
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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