Celaphanol A

CAT: 0926-UJA20440-02Size: 10 mgDry Ice: NoHazardous: No

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CAT#:0926-UJA20440-02Size:10 mg

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CAS Number

244204-40-8

MDL Number

MFCD20260843

Smiles

CC1 (CCCC2 (C1=C (C (=O) C3=CC (=C (C=C32) O) O) O) C) C

Molecular Formula

C17H20O4

Molecular Weight

288.34 g/mol

Controlled

Chemical Information

Celaphanol A

celaphanol A has been reported in Celastrus stephanotiifolius and Celastrus orbiculatus with data available.

CAS Number	244204-40-8
PubChem CID	10016968
IUPAC Name	(4aR)-6,7,10-trihydroxy-1,1,4a-trimethyl-3,4-dihydro-2H-phenanthren-9-one
Molecular Formula	C17H20O4
Molecular Weight	288.34
XLogP	3.8
Topological Polar Surface Area	77.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	21
Formal Charge	0
Complexity	507

SMILES

C[C@]12CCCC(C1=C(C(=O)C3=CC(=C(C=C23)O)O)O)(C)C

InChI

InChI=1S/C17H20O4/c1-16(2)5-4-6-17(3)10-8-12(19)11(18)7-9(10)13(20)14(21)15(16)17/h7-8,18-19,21H,4-6H2,1-3H3/t17-/m1/s1

InChIKey

MLGLJFWISHCOAE-QGZVFWFLSA-N

Chemical Structure

2D Structure

CAS: 244204-40-8

CID: 10016968

Formula: C17H20O4

MW: 288.34

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	288.34
XLogP3	3.8
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	288.13615911
Monoisotopic Mass	288.13615911
Topological Polar Surface Area	77.8 Å²
Heavy Atom Count	21
Formal Charge	0
Complexity	507
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Catalog	Name
GTR19181883	Celaphanol A