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Segetalin A

CAT: 0804-HY-107246-02Size: 5 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-107246-02Size:5 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Segetalin A is the compound isolated from the seeds of Vaccaria hispanica[1].
CAS Number
161875-97-4
Product Name Alternative
Vaccarin D
UNSPSC
12352005
Target
Others
Type
Natural Products
Related Pathways
Others
Field of Research
Others
Assay Protocol
https://www.medchemexpress.com/segetalin-a.html
Purity
99.92
Solubility
Methanol : 0.2 mg/mL (ultrasonic; warming)
Smiles
O=C(N[C@H](C(NCC(N[C@H]1C(C)C)=O)=O)C)[C@@H](NC([C@@H](NC([C@@](CCC2)([H])N2C1=O)=O)C(C)C)=O)CC3=CNC4=CC=CC=C34
Molecular Formula
C31H43N7O6
Molecular Weight
609.72
References & Citations
[1]Ihsan BurakCam, et al. Physical and chemical properties of cow cockle seeds (Vaccaria hispanica (Mill.) Rauschert) genetic resources of Turkey.
Shipping Conditions
Room Temperature
Storage Conditions
4°C (Powder, sealed storage, away from moisture and light)
Scientific Category
Natural Products
Clinical Information
No Development Reported

Chemical Information

Segetalin A

isolated from Vaccaria segetalis; structure in first source

CAS Number161875-97-4
PubChem CID10483858
IUPAC Name(3S,9S,12S,15S,18S)-12-(1H-indol-3-ylmethyl)-9-methyl-3,15-di(propan-2-yl)-1,4,7,10,13,16-hexazabicyclo[16.3.0]henicosane-2,5,8,11,14,17-hexone
Molecular FormulaC31H43N7O6
Molecular Weight609.7
XLogP2
Topological Polar Surface Area182
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count44
Formal Charge0
Complexity1110
SMILES
C[C@H]1C(=O)NCC(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CNC4=CC=CC=C43)C(C)C)C(C)C
InChI
InChI=1S/C31H43N7O6/c1-16(2)25-30(43)35-22(13-19-14-32-21-10-7-6-9-20(19)21)28(41)34-18(5)27(40)33-15-24(39)36-26(17(3)4)31(44)38-12-8-11-23(38)29(42)37-25/h6-7,9-10,14,16-18,22-23,25-26,32H,8,11-13,15H2,1-5H3,(H,33,40)(H,34,41)(H,35,43)(H,36,39)(H,37,42)/t18-,22-,23-,25-,26-/m0/s1
InChIKey
YVUZOKYOUUCVBV-WJTDBPPMSA-N
Chemical Structure
2D Structure
2D structure of Segetalin A
CAS: 161875-97-4
CID: 10483858
Formula: C31H43N7O6
MW: 609.7
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight609.7
XLogP32
Hydrogen Bond Donor Count6
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass609.32748212
Monoisotopic Mass609.32748212
Topological Polar Surface Area182 Ų
Heavy Atom Count44
Formal Charge0
Complexity1110
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
TS216634Segetalin A
MBS5759727Segetalin B
GTR19178194Segetalin C
LGA87597-01Segetalin A trifluoroacetate
M21737-01Segetalin A trifluoroacetic acid salt

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