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Actodigin

CAT: 0926-LBA98369-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0926-LBA98369-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
36983-69-4
MDL Number
MFCD00867119
Smiles
CC (C1=CC (=CN=C1) Br) N
Molecular Formula
C29H44O9
Molecular Weight
536.70 g/mol
Controlled
No

Chemical Information

Actodigin

Actodigin is a steroid saponin.

CAS Number36983-69-4
PubChem CID11954272
IUPAC Name4-[(3S,5R,8R,9S,10S,13R,14S,17S)-14-hydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Molecular FormulaC29H44O9
Molecular Weight536.7
XLogP2.1
Topological Polar Surface Area146
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Heavy Atom Count38
Formal Charge0
Complexity970
SMILES
C[C@]12CC[C@@H](C[C@H]1CC[C@@H]3[C@@H]2CC[C@]4([C@@]3(CC[C@@H]4C5=CCOC5=O)O)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C29H44O9/c1-27-9-5-16(37-26-24(33)23(32)22(31)21(14-30)38-26)13-15(27)3-4-20-19(27)6-10-28(2)18(7-11-29(20,28)35)17-8-12-36-25(17)34/h8,15-16,18-24,26,30-33,35H,3-7,9-14H2,1-2H3/t15-,16+,18-,19+,20-,21-,22-,23+,24-,26-,27+,28-,29+/m1/s1
InChIKey
ACLJAFRNPZVVIW-ADFGDECNSA-N
Chemical Structure
2D Structure
2D structure of Actodigin
CAS: 36983-69-4
CID: 11954272
Formula: C29H44O9
MW: 536.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight536.7
XLogP32.1
Hydrogen Bond Donor Count5
Hydrogen Bond Acceptor Count9
Rotatable Bond Count4
Exact Mass536.29853298
Monoisotopic Mass536.29853298
Topological Polar Surface Area146 Ų
Heavy Atom Count38
Formal Charge0
Complexity970
Isotope Atom Count0
Defined Atom Stereocenter Count13
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
440950-01Actodigin

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