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Persianone

CAT: 0926-VGA89420-02Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0926-VGA89420-02Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
170894-20-9
Smiles
CC1C (C (=O) C2C (CCCC2 (C1 (CCC3=COC=C3) O) C) (C) C) OC4C (=C (C5 (CCCC (C5C4=O) (C) C) C) CCC6=COC=C6) C
Molecular Formula
C40H56O6
Molecular Weight
632.9 g/mol
Controlled
No

Chemical Information

(2R,4aS)-2-[[(2R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1-oxo-2,3,5,6,7,8a-hexahydronaphthalen-2-yl]oxy]-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-2H-naphthalen-1-one

Persianone has been reported in Pseudodictamnus aucheri with data available.

CAS Number170894-20-9
PubChem CID5459214
IUPAC Name(2R,4aS)-2-[[(2R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1-oxo-2,3,5,6,7,8a-hexahydronaphthalen-2-yl]oxy]-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-2H-naphthalen-1-one
Molecular FormulaC40H56O6
Molecular Weight632.9
XLogP8.5
Topological Polar Surface Area89.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count46
Formal Charge0
Complexity1220
SMILES
CC1[C@H](C(=O)C2[C@@](C1(CCC3=COC=C3)O)(CCCC2(C)C)C)O[C@@H]4C(=C([C@]5(CCCC(C5C4=O)(C)C)C)CCC6=COC=C6)C
InChI
InChI=1S/C40H56O6/c1-25-29(12-11-27-14-21-44-23-27)38(7)18-9-16-36(3,4)34(38)30(41)32(25)46-33-26(2)40(43,20-13-28-15-22-45-24-28)39(8)19-10-17-37(5,6)35(39)31(33)42/h14-15,21-24,26,32-35,43H,9-13,16-20H2,1-8H3/t26?,32-,33-,34?,35?,38-,39+,40?/m1/s1
InChIKey
JGQYOTZPAZMNBZ-IRCLBHCASA-N
Chemical Structure
2D Structure
2D structure of (2R,4aS)-2-[[(2R,4aS)-4-[2-(furan-3-yl)ethyl]-4-hydroxy-3,4a,8,8-tetramethyl-1-oxo-2,3,5,6,7,8a-hexahydronaphthalen-2-yl]oxy]-4-[2-(furan-3-yl)ethyl]-3,4a,8,8-tetramethyl-5,6,7,8a-tetrahydro-2H-naphthalen-1-one
CAS: 170894-20-9
CID: 5459214
Formula: C40H56O6
MW: 632.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight632.9
XLogP38.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass632.40768950
Monoisotopic Mass632.40768950
Topological Polar Surface Area89.9 Ų
Heavy Atom Count46
Formal Charge0
Complexity1220
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count4
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N8889Persianone

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