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Protohypericin

CAT: 0127-BUP03076-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0127-BUP03076-02Size:10 mg
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CAS Number
548-03-8
Purity
=95%
Smiles
Cc1cc(O)c2c(c1)c1c3c4cc(C)cc(O)c4c(=O)c4c(O)cc(O)c(c5c(O)cc(O)c(c15)c2=O)c34

Chemical Information

Protohypericin

Protohypericin is a phenanthrol.

CAS Number548-03-8
PubChem CID164660
IUPAC Name9,11,13,16,18,20-hexahydroxy-5,24-dimethylheptacyclo[13.11.1.12,10.03,8.019,27.021,26.014,28]octacosa-1,3,5,8,10,12,14(28),15(27),16,18,20,23,25-tridecaene-7,22-dione
Molecular FormulaC30H18O8
Molecular Weight506.5
XLogP3.8
Topological Polar Surface Area156
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Heavy Atom Count38
Formal Charge0
Complexity1270
SMILES
CC1=CC(=O)C2=C(C3=C(C=C(C4=C3C(=C5C6=CC(=CC(=O)C6=C(C7=C(C=C(C4=C57)O)O)O)C)C2=C1)O)O)O
InChI
InChI=1S/C30H18O8/c1-9-3-11-19(13(31)5-9)29(37)25-17(35)7-15(33)23-24-16(34)8-18(36)26-28(24)22(21(11)27(23)25)12-4-10(2)6-14(32)20(12)30(26)38/h3-8,33-38H,1-2H3
InChIKey
DPKVSJZTYNGFAW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Protohypericin
CAS: 548-03-8
CID: 164660
Formula: C30H18O8
MW: 506.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight506.5
XLogP33.8
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count8
Rotatable Bond Count0
Exact Mass506.10016753
Monoisotopic Mass506.10016753
Topological Polar Surface Area156 Ų
Heavy Atom Count38
Formal Charge0
Complexity1270
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TN2108-01Protohypericin
HY-N4139RProtohypericin (Standard)

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