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Rugulin

CAT: 0931-T34447-01Size: 100 mgDry Ice: NoHazardous: No
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CAT#:0931-T34447-01Size:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
67278-88-0
Target
Others
Related Pathways
Others
Bioactivity
Rugulin is a minor metabolite from Penicillium rugulosum and a naturally occurring bisanthraquinone.
Smiles
COC1C2C3C(OC)C4C(=O)C56C(=O)c7c(O)cc(C)cc7C(=O)C35C1C(=O)C61C(=O)c3c(O)cc(C)cc3C(=O)C241
Molecular Formula
C32H24O10
Molecular Weight
568.53
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Rugulin

Rugulin is an anthraquinone.

CAS Number67278-88-0
PubChem CID139584071
IUPAC Name(1R,2S,13R,17S)-8,23-dihydroxy-14,28-dimethoxy-6,21-dimethylnonacyclo[14.11.1.02,11.02,15.04,9.011,26.013,17.017,26.019,24]octacosa-4(9),5,7,19(24),20,22-hexaene-3,10,12,18,25,27-hexone
Molecular FormulaC32H24O10
Molecular Weight568.5
XLogP1.7
Topological Polar Surface Area161
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Heavy Atom Count42
Formal Charge0
Complexity1360
SMILES
CC1=CC2=C(C(=C1)O)C(=O)C34C(=O)[C@H]5C(C6[C@]3(C2=O)[C@@H]7C(C6[C@@]58C4(C7=O)C(=O)C9=C(C8=O)C=C(C=C9O)C)OC)OC
InChI
InChI=1S/C32H24O10/c1-9-5-11-15(13(33)7-9)25(37)31-28(40)20-21(41-3)17-18-22(42-4)19(29(17,31)23(11)35)27(39)32(31)26(38)16-12(24(36)30(18,20)32)6-10(2)8-14(16)34/h5-8,17-22,33-34H,1-4H3/t17?,18?,19-,20-,21?,22?,29-,30-,31?,32?/m1/s1
InChIKey
ROBRFZABRZCKHN-MJEJLTFTSA-N
Chemical Structure
2D Structure
2D structure of Rugulin
CAS: 67278-88-0
CID: 139584071
Formula: C32H24O10
MW: 568.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.5
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count10
Rotatable Bond Count2
Exact Mass568.13694696
Monoisotopic Mass568.13694696
Topological Polar Surface Area161 Ų
Heavy Atom Count42
Formal Charge0
Complexity1360
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count6
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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