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Segetalin B

CAT: 1410-M23741-02Size: 1 mL x 10 mM in DMSODry Ice: NoHazardous: No
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CAT#:1410-M23741-02Size:1 mL x 10 mM in DMSO
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Segetalin B is a natural product from Vaccaria segetalis (Neck.) Garcke, has estrogen-like activity.
CAS Number
164991-89-3
Stability
≥ 2 years
Purity
>98% (HPLC)
Weight
484.56
Molecular Formula
C24H32N6O5
Notes
Research use only, not for human use.
Receptor
Estrogen Receptor/ERR

Chemical Information

Segetalin B

isolated from Vaccaria segetalis; structure in first source

CAS Number164991-89-3
PubChem CID10345235
IUPAC Name(3S,6S,9S,12S)-6-(1H-indol-3-ylmethyl)-3,9-dimethyl-12-propan-2-yl-1,4,7,10,13-pentazacyclopentadecane-2,5,8,11,14-pentone
Molecular FormulaC24H32N6O5
Molecular Weight484.5
XLogP1
Topological Polar Surface Area161
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count35
Formal Charge0
Complexity833
SMILES
C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC2=CNC3=CC=CC=C32)C)C(C)C
InChI
InChI=1S/C24H32N6O5/c1-12(2)20-24(35)28-14(4)22(33)29-18(9-15-10-25-17-8-6-5-7-16(15)17)23(34)27-13(3)21(32)26-11-19(31)30-20/h5-8,10,12-14,18,20,25H,9,11H2,1-4H3,(H,26,32)(H,27,34)(H,28,35)(H,29,33)(H,30,31)/t13-,14-,18-,20-/m0/s1
InChIKey
VBQDUSUKSGAFMN-OACKDKIBSA-N
Chemical Structure
2D Structure
2D structure of Segetalin B
CAS: 164991-89-3
CID: 10345235
Formula: C24H32N6O5
MW: 484.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight484.5
XLogP31
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass484.24341814
Monoisotopic Mass484.24341814
Topological Polar Surface Area161 Ų
Heavy Atom Count35
Formal Charge0
Complexity833
Isotope Atom Count0
Defined Atom Stereocenter Count4
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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