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Neokadsuranic acid A

CAT: 0013-GTR19234068-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0013-GTR19234068-01Size:10 mg
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Description
Neokadsuranic acid A is a triterpenoid cholesterol biosynthesis inhibitor, originally isolated from Kadsura heteroclita. It serves as a valuable research tool for studying lipid metabolism pathways in vitro and has been investigated for its potential bioactivity in traditional medicine contexts.
CAS Number
123929-80-6
Smiles
C[C@@]12C=3[C@] ([C@@]4 (C) [C@@] (C3) (C (=C) [C@@] ([C@@H] (CC/C=C (\C (O) =O) /C) C) (CC4) [H]) [H]) (CC[C@]1 (C (C) (C) C (=O) CC2) [H]) [H]
Molecular Formula
C30H44O3
Molecular Weight
452.67
Storage Conditions
-20°C
Notes
For research use only.

Chemical Information

Neokadsuranic acid A
CAS Number123929-80-6
PubChem CID171714283
IUPAC Name(Z,6R)-6-[(4aR,6aS,6bS,9R,10aS,11bS)-4,4,6b,11b-tetramethyl-10-methylidene-3-oxo-1,2,4a,5,6,6a,7,8,9,10a-decahydrobenzo[a]fluoren-9-yl]-2-methylhept-2-enoic acid
Molecular FormulaC30H44O3
Molecular Weight452.7
XLogP7
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count33
Formal Charge0
Complexity921
SMILES
C[C@H](CC/C=C(/C)\C(=O)O)[C@H]1CC[C@]2([C@@H]3CC[C@@H]4[C@@](C3=C[C@H]2C1=C)(CCC(=O)C4(C)C)C)C
InChI
InChI=1S/C30H44O3/c1-18(9-8-10-19(2)27(32)33)21-13-15-29(6)22-11-12-25-28(4,5)26(31)14-16-30(25,7)24(22)17-23(29)20(21)3/h10,17-18,21-23,25H,3,8-9,11-16H2,1-2,4-7H3,(H,32,33)/b19-10-/t18-,21-,22-,23+,25+,29+,30-/m1/s1
InChIKey
BQCSILLZKUEZCI-HGIOFNIASA-N
Chemical Structure
2D Structure
2D structure of Neokadsuranic acid A
CAS: 123929-80-6
CID: 171714283
Formula: C30H44O3
MW: 452.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight452.7
XLogP37
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass452.32904526
Monoisotopic Mass452.32904526
Topological Polar Surface Area54.4 Ų
Heavy Atom Count33
Formal Charge0
Complexity921
Isotope Atom Count0
Defined Atom Stereocenter Count7
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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