Capsimycin

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CAS Number

70694-08-5

Synonyms

N 461

Storage Conditions

Store at -20°C

Notes

From microbial source

Chemical Information

(1Z,3Z,5S,7R,8R,10R,11R,12R,13R,15S,16R,17S,19Z,26S)-2-hydroxy-11-[(1R)-1-methoxyethyl]-10-methyl-14-oxa-22,27-diazahexacyclo[24.2.1.05,17.07,16.08,12.013,15]nonacosa-1,3,19-triene-21,28,29-trione

See also: Capsimycin (annotation moved to).

CAS Number	70694-08-5
PubChem CID	172887180
IUPAC Name	(1Z,3Z,5S,7R,8R,10R,11R,12R,13R,15S,16R,17S,19Z,26S)-2-hydroxy-11-[(1R)-1-methoxyethyl]-10-methyl-14-oxa-22,27-diazahexacyclo[24.2.1.05,17.07,16.08,12.013,15]nonacosa-1,3,19-triene-21,28,29-trione
Molecular Formula	C30H40N2O6
Molecular Weight	524.6
XLogP	3.5
Topological Polar Surface Area	117
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Heavy Atom Count	38
Formal Charge	0
Complexity	1100

SMILES

C[C@@H]1C[C@@H]2[C@H]3C[C@H]4/C=C\C(=C\5/C(=O)[C@H](CCCNC(=O)/C=C\C[C@@H]4[C@H]3[C@H]6[C@@H]([C@H]2[C@@H]1[C@@H](C)OC)O6)NC5=O)\O

InChI

InChI=1S/C30H40N2O6/c1-14-12-18-19-13-16-9-10-21(33)26-27(35)20(32-30(26)36)7-5-11-31-22(34)8-4-6-17(16)24(19)28-29(38-28)25(18)23(14)15(2)37-3/h4,8-10,14-20,23-25,28-29,33H,5-7,11-13H2,1-3H3,(H,31,34)(H,32,36)/b8-4-,10-9-,26-21-/t14-,15-,16-,17+,18-,19-,20+,23+,24-,25-,28+,29-/m1/s1

InChIKey

IHWQOSNPTRXOEB-HNMPAHKKSA-N

Chemical Structure

2D Structure

CAS: 70694-08-5

CID: 172887180

Formula: C30H40N2O6

MW: 524.6

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	524.6
XLogP3	3.5
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	6
Rotatable Bond Count	2
Exact Mass	524.28863700
Monoisotopic Mass	524.28863700
Topological Polar Surface Area	117 Å²
Heavy Atom Count	38
Formal Charge	0
Complexity	1100
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	3
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

Alternative Products

Catalog	Name
VCA69408-01	Capsimycin

Capsimycin

Chemical Information

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