Eucalyptolic acid

CAT: 0926-PHA27268-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-PHA27268-02Size:10 mg

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CAS Number

189272-68-2

MDL Number

MFCD21333661

Smiles

CCNCCC1=CN=C (C=C1) C

Molecular Formula

C40H56O7

Molecular Weight

648.90 g/mol

Controlled

Chemical Information

Eucalyptolic acid

Eucalyptolic acid has been reported in Eucalyptus camaldulensis and Microcos paniculata with data available.

CAS Number	189272-68-2
PubChem CID	102004763
IUPAC Name	(4aS,6aR,6aS,6bR,8aR,10R,11R,12aR,14bS)-11-hydroxy-10-[(E)-3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyl]oxy-2,2,6a,6b,9,9,12a-heptamethyl-1,3,4,5,6,6a,7,8,8a,10,11,12,13,14b-tetradecahydropicene-4a-carboxylic acid
Molecular Formula	C40H56O7
Molecular Weight	648.9
XLogP	8.8
Topological Polar Surface Area	113
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Heavy Atom Count	47
Formal Charge	0
Complexity	1320

SMILES

C[C@@]12CC[C@@H]3[C@@]([C@H]1CC=C4[C@]2(CC[C@@]5([C@H]4CC(CC5)(C)C)C(=O)O)C)(C[C@H]([C@@H](C3(C)C)OC(=O)/C=C/C6=CC(=C(C=C6)O)OC)O)C

InChI

InChI=1S/C40H56O7/c1-35(2)17-19-40(34(44)45)20-18-38(6)25(26(40)22-35)11-13-31-37(5)23-28(42)33(36(3,4)30(37)15-16-39(31,38)7)47-32(43)14-10-24-9-12-27(41)29(21-24)46-8/h9-12,14,21,26,28,30-31,33,41-42H,13,15-20,22-23H2,1-8H3,(H,44,45)/b14-10+/t26-,28+,30-,31+,33-,37-,38+,39+,40-/m0/s1

InChIKey

NCAUKTRHFNKPLU-SWIGCEFXSA-N

Chemical Structure

2D Structure

CAS: 189272-68-2

CID: 102004763

Formula: C40H56O7

MW: 648.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	648.9
XLogP3	8.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	648.40260412
Monoisotopic Mass	648.40260412
Topological Polar Surface Area	113 Å²
Heavy Atom Count	47
Formal Charge	0
Complexity	1320
Isotope Atom Count	0
Defined Atom Stereocenter Count	9
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	1
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Eucalyptolic acid

Chemical Information

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