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Actein

CAT: 1299-RM-A200500-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-A200500-04Size:100 mg
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CAS Number
18642-44-9
Synonyms
Shengmating; Spiro[5H-cyclopropa[1',8'a]naphth[2',1':4,5]indeno[2,1-b]pyran-10 (2H),2'-[3,6]dioxabicyclo[3.1.0]hexane] β-D-xylopyranoside deriv
Molecular Formula
C37H56O11
Molecular Weight
676.83
Target Alternative Name
Actein
Product Name Synonym
Shengmating; Spiro[5H-cyclopropa[1',8'a]naphth[2',1':4,5]indeno[2,1-b]pyran-10 (2H),2'-[3,6]dioxabicyclo[3.1.0]hexane] β-D-xylopyranoside deriv

Chemical Information

Actein

Actein is a triterpenoid. It has a role as a metabolite.

CAS Number18642-44-9
PubChem CID10032468
IUPAC Name[(1S,1'R,2S,3'R,4R,4'R,5R,5'R,6'R,10'S,12'S,13'S,16'R,18'S,21'R)-2-hydroxy-1,4',6',12',17',17'-hexamethyl-18'-[(2S,3R,4S,5R)-3,4,5-trihydroxyoxan-2-yl]oxyspiro[3,6-dioxabicyclo[3.1.0]hexane-4,8'-9-oxahexacyclo[11.9.0.01,21.04,12.05,10.016,21]docosane]-3'-yl] acetate
Molecular FormulaC37H56O11
Molecular Weight676.8
XLogP3.3
Topological Polar Surface Area157
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Heavy Atom Count48
Formal Charge0
Complexity1390
SMILES
C[C@@H]1C[C@@]2([C@H]3[C@](O3)([C@H](O2)O)C)O[C@@H]4[C@H]1[C@]5([C@@H](C[C@@]67C[C@@]68CC[C@@H](C([C@@H]8CC[C@H]7[C@@]5(C4)C)(C)C)O[C@H]9[C@@H]([C@H]([C@@H](CO9)O)O)O)OC(=O)C)C
InChI
InChI=1S/C37H56O11/c1-17-12-37(29-34(7,47-29)30(42)48-37)46-20-13-32(5)22-9-8-21-31(3,4)23(45-28-27(41)26(40)19(39)15-43-28)10-11-35(21)16-36(22,35)14-24(44-18(2)38)33(32,6)25(17)20/h17,19-30,39-42H,8-16H2,1-7H3/t17-,19-,20+,21+,22+,23+,24-,25+,26+,27-,28+,29-,30+,32+,33-,34+,35-,36+,37-/m1/s1
InChIKey
NEWMWGLPJQHSSQ-PSDKAYTQSA-N
Chemical Structure
2D Structure
2D structure of Actein
CAS: 18642-44-9
CID: 10032468
Formula: C37H56O11
MW: 676.8
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight676.8
XLogP33.3
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count4
Exact Mass676.38226260
Monoisotopic Mass676.38226260
Topological Polar Surface Area157 Ų
Heavy Atom Count48
Formal Charge0
Complexity1390
Isotope Atom Count0
Defined Atom Stereocenter Count19
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
HY-N6872-01Actein
HY-N6872RActein (Standard)

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