Segetalin A trifluoroacetate

CAT: 0926-LGA87597-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-LGA87597-01Size:5 mg

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CAS Number

161875-97-4

Smiles

CC1C (=O) NCC (=O) NC (C (=O) N2CCCC2C (=O) NC (C (=O) NC (C (=O) N1) CC3=CNC4=CC=CC=C43) C (C) C) C (C) C

Molecular Formula

C31H43N7O6∙C2HF3O2

Molecular Weight

609.72 g/mol

Controlled

Chemical Information

Segetalin A

isolated from Vaccaria segetalis; structure in first source

CAS Number	161875-97-4
PubChem CID	10483858
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 Formula	C31H43N7O6
Molecular Weight	609.7
XLogP	2
Topological Polar Surface Area	182
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Heavy Atom Count	44
Formal Charge	0
Complexity	1110

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

CAS: 161875-97-4

CID: 10483858

Formula: C31H43N7O6

MW: 609.7

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	609.7
XLogP3	2
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	4
Exact Mass	609.32748212
Monoisotopic Mass	609.32748212
Topological Polar Surface Area	182 Å²
Heavy Atom Count	44
Formal Charge	0
Complexity	1110
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
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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TS216634	Segetalin A
MBS5759727	Segetalin B
GTR19178194	Segetalin C
sc-473308	Segetalin A trifluoroacetic acid salt

Segetalin A trifluoroacetate

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