Macrocarpal K

CAT: 0926-TIA29059-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-TIA29059-01Size:5 mg

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CAS Number

218290-59-6

MDL Number

MFCD20261057

Smiles

CC (C) CC (C1CCC (=C) C2C1 (CCC (C2) C (C) (C) O) C) C3=C (C (=C (C (=C3O) C=O) O) C=O) O

Molecular Formula

C28H40O6

Molecular Weight

472.6 g/mol

Controlled

Chemical Information

Macrocarpal K

5-[(1R)-1-[(1S,4aS,6R,8aS)-6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]-2,4,6-trihydroxybenzene-1,3-dicarbaldehyde has been reported in Eucalyptus globulus with data available.

CAS Number	218290-59-6
PubChem CID	85744286
IUPAC Name	2,4,6-trihydroxy-5-[1-[6-(2-hydroxypropan-2-yl)-8a-methyl-4-methylidene-1,2,3,4a,5,6,7,8-octahydronaphthalen-1-yl]-3-methylbutyl]benzene-1,3-dicarbaldehyde
Molecular Formula	C28H40O6
Molecular Weight	472.6
XLogP	6
Topological Polar Surface Area	115
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Heavy Atom Count	34
Formal Charge	0
Complexity	740

SMILES

CC(C)CC(C1CCC(=C)C2C1(CCC(C2)C(C)(C)O)C)C3=C(C(=C(C(=C3O)C=O)O)C=O)O

InChI

InChI=1S/C28H40O6/c1-15(2)11-18(23-25(32)19(13-29)24(31)20(14-30)26(23)33)21-8-7-16(3)22-12-17(27(4,5)34)9-10-28(21,22)6/h13-15,17-18,21-22,31-34H,3,7-12H2,1-2,4-6H3

InChIKey

OOAOETHJYYAVCC-UHFFFAOYSA-N

Chemical Structure

2D Structure

CAS: 218290-59-6

CID: 85744286

Formula: C28H40O6

MW: 472.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	472.6
XLogP3	6
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	7
Exact Mass	472.28248899
Monoisotopic Mass	472.28248899
Topological Polar Surface Area	115 Å²
Heavy Atom Count	34
Formal Charge	0
Complexity	740
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	5
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Macrocarpal K

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