Segetalin C

CAT: 0013-GTR19237429-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0013-GTR19237429-01Size:50 mg

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Description

Segetalin C is a cyclic peptide known for its uterotrophic activity. In ovariectomized rat models, it effectively increases uterine weight at a dose of 2.5 mg/kg, making it a valuable research tool for studying phytoestrogens and hormonal pathways in vivo.

CAS Number

164991-90-6

Smiles

O=C1N2[C@@] (CCC2) (C (=O) NCC (=O) N[C@@H] (CC (C) C) C (=O) N[C@@H] (CC3=CN=CN3) C (=O) N[C@@H] (CC4=CC=CC=C4) C (=O) N[C@@H] (C) C (=O) N[C@H]1CC5=CC=CC=C5) [H]

Molecular Formula

C40H51N9O7

Molecular Weight

769.89

Storage Conditions

-20°C

Notes

For research use only.

Chemical Information

Segetalin C

a natural phenylalanine-rich cycloheptapeptide; antifungal and cytotoxic agent

CAS Number	164991-90-6
PubChem CID	10327838
IUPAC Name	(3S,6S,9S,12S,15S,21S)-3,9-dibenzyl-12-(1H-imidazol-5-ylmethyl)-6-methyl-15-(2-methylpropyl)-1,4,7,10,13,16,19-heptazabicyclo[19.3.0]tetracosane-2,5,8,11,14,17,20-heptone
Molecular Formula	C40H51N9O7
Molecular Weight	769.9
XLogP	2.4
Topological Polar Surface Area	224
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Heavy Atom Count	56
Formal Charge	0
Complexity	1400

SMILES

C[C@H]1C(=O)N[C@H](C(=O)N2CCC[C@H]2C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N1)CC3=CC=CC=C3)CC4=CN=CN4)CC(C)C)CC5=CC=CC=C5

InChI

InChI=1S/C40H51N9O7/c1-24(2)17-29-37(53)47-31(20-28-21-41-23-43-28)38(54)46-30(18-26-11-6-4-7-12-26)36(52)44-25(3)35(51)48-32(19-27-13-8-5-9-14-27)40(56)49-16-10-15-33(49)39(55)42-22-34(50)45-29/h4-9,11-14,21,23-25,29-33H,10,15-20,22H2,1-3H3,(H,41,43)(H,42,55)(H,44,52)(H,45,50)(H,46,54)(H,47,53)(H,48,51)/t25-,29-,30-,31-,32-,33-/m0/s1

InChIKey

XROZPEWVOVZNTE-YXKTVTGNSA-N

Chemical Structure

2D Structure

CAS: 164991-90-6

CID: 10327838

Formula: C40H51N9O7

MW: 769.9

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	769.9
XLogP3	2.4
Hydrogen Bond Donor Count	7
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	8
Exact Mass	769.39114500
Monoisotopic Mass	769.39114500
Topological Polar Surface Area	224 Å²
Heavy Atom Count	56
Formal Charge	0
Complexity	1400
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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AB1490	Segetalin A
MBS5759727	Segetalin B
LGA87597-01	Segetalin A trifluoroacetate
TN8092-01	Segetalin C
M21737-01	Segetalin A trifluoroacetic acid salt

Segetalin C

Chemical Information

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