Eupalinolide k

CAT: 0926-FE74444-03Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-FE74444-03Size:10 mg

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CAS Number

108657-10-9

MDL Number

MFCD30724975

Smiles

C/C/1=C/C[C@@H] (/C (=C/[C@@H]2[C@@H] ([C@H] (C1) OC (=O) /C (=C/CO) /C) C (=C) C (=O) O2) /C) O

Controlled

Chemical Information

CID 102004412

CAS Number	108657-10-9
PubChem CID	102004412
IUPAC Name	[(3aR,4S,6Z,9S,10E,11aR)-9-hydroxy-6,10-dimethyl-3-methylidene-2-oxo-3a,4,5,8,9,11a-hexahydrocyclodeca[b]furan-4-yl] (E)-4-hydroxy-2-methylbut-2-enoate
Molecular Formula	C20H26O6
Molecular Weight	362.4
XLogP	1.3
Topological Polar Surface Area	93.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	26
Formal Charge	0
Complexity	684

SMILES

C/C/1=C/C[C@@H](/C(=C/[C@@H]2[C@@H]([C@H](C1)OC(=O)/C(=C/CO)/C)C(=C)C(=O)O2)/C)O

InChI

InChI=1S/C20H26O6/c1-11-5-6-15(22)13(3)10-17-18(14(4)20(24)26-17)16(9-11)25-19(23)12(2)7-8-21/h5,7,10,15-18,21-22H,4,6,8-9H2,1-3H3/b11-5-,12-7+,13-10+/t15-,16-,17+,18+/m0/s1

InChIKey

APOGLVUGPAVNAP-OPNIFLOASA-N

Chemical Structure

2D Structure

CAS: 108657-10-9

CID: 102004412

Formula: C20H26O6

MW: 362.4

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	362.4
XLogP3	1.3
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	362.17293854
Monoisotopic Mass	362.17293854
Topological Polar Surface Area	93.1 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	684
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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