Segetalin B

CAT: 0926-XS176697-01Size: 5 mgDry Ice: NoHazardous: No

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CAT#:0926-XS176697-01Size:5 mg

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CAS Number

164991-89-3

Smiles

CC1C (=O) NCC (=O) NC (C (=O) NC (C (=O) NC (C (=O) N1) CC2=CNC3=CC=CC=C32) C) C (C) C

Molecular Formula

C24H32N6O5

Molecular Weight

484.55 g/mol

Controlled

Chemical Information

Segetalin B

isolated from Vaccaria segetalis; structure in first source

CAS Number	164991-89-3
PubChem CID	10345235
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 Formula	C24H32N6O5
Molecular Weight	484.5
XLogP	1
Topological Polar Surface Area	161
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Heavy Atom Count	35
Formal Charge	0
Complexity	833

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

CAS: 164991-89-3

CID: 10345235

Formula: C24H32N6O5

MW: 484.5

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	484.5
XLogP3	1
Hydrogen Bond Donor Count	6
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	3
Exact Mass	484.24341814
Monoisotopic Mass	484.24341814
Topological Polar Surface Area	161 Å²
Heavy Atom Count	35
Formal Charge	0
Complexity	833
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
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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