Palbinone

CAT: 0931-T12353Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0931-T12353Size:5 mg

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CAS Number

139954-00-0

Target

Others

Related Pathways

Others

Bioactivity

Palbinone, a terpenoid isolated from the roots of Paeonia albiflora Pallas, exhibits anti-inflammatory activity.

Smiles

C[C@]1([C@@]2(C3=O)C)[C@@](C=CC2=C(O)C3=O)([H])[C@@]4([C@@](C(C)([C@@H](O)CC4)C)([H])CC1)C

Molecular Formula

C22H30O4

Molecular Weight

358.47

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

(3beta,5alpha)-3,17-Dihydroxy-4,4,8,14-tetramethyl-18-norandrosta-11,13(17)-diene-15,16-dione

Palbinone is a 16-oxo steroid. It has a role as a metabolite.

CAS Number	139954-00-0
PubChem CID	9841735
IUPAC Name	(3S,5R,8R,9R,10S,14S)-3,17-dihydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9-hexahydro-1H-cyclopenta[a]phenanthrene-15,16-dione
Molecular Formula	C22H30O4
Molecular Weight	358.5
XLogP	3.7
Topological Polar Surface Area	74.6
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Heavy Atom Count	26
Formal Charge	0
Complexity	775

SMILES

C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C=CC4=C(C(=O)C(=O)[C@]43C)O)C)(C)C)O

InChI

InChI=1S/C22H30O4/c1-19(2)13-8-11-21(4)14(20(13,3)10-9-15(19)23)7-6-12-16(24)17(25)18(26)22(12,21)5/h6-7,13-15,23-24H,8-11H2,1-5H3/t13-,14+,15-,20-,21+,22-/m0/s1

InChIKey

KIAKLFLISZCITK-PPAUHQMUSA-N

Chemical Structure

2D Structure

CAS: 139954-00-0

CID: 9841735

Formula: C22H30O4

MW: 358.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	358.5
XLogP3	3.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	358.21440943
Monoisotopic Mass	358.21440943
Topological Polar Surface Area	74.6 Å²
Heavy Atom Count	26
Formal Charge	0
Complexity	775
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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PFA95400-01	Palbinone

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