Natamycin

CAS: 7681-93-8 · C33H47NO13

2D Structure

3D Structure

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Basic Information

CAS Registry Number: 7681-93-8
Molecular Formula: C33H47NO13
Molecular Mass: 665.73 g/mol

Identifiers

CAS Registry Number

7681-93-8

SMILES

C[C@@H]1C/C=C/C=C/C=C/C=C/[C@H](O[C@@H]2O[C@H](C)[C@@H](O)[C@H](N)[C@@H]2O)C[C@@H]2O[C@](O)(C[C@@H](O)C[C@H]3O[C@@H]3/C=C/C(=O)O1)C[C@H](O)[C@H]2C(=O)O

InChI Key

NCXMLFZGDNKEPB-FFPOYIOWSA-N

InChI

InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1

Names and Synonyms

Natamycin Synonym
6,11,28-Trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid, 22-[(3-amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-, (1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)- Synonym
Pimaricin Synonym
6,11,28-Trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid, 22-[(3-amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-, [1R-(1R*,3S*,5R*,7R*,8E,12R*,14E,16E,18E,20E,22R*,24S*,25R*,26S*)]- Synonym
Tennecetin Synonym
6,11,28-Trioxatricyclo[22.3.1.05,7]octacosane, pimaricin deriv. Synonym
(1R,3S,5R,7R,8E,12R,14E,16E,18E,20E,22R,24S,25R,26S)-22-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid Synonym
Myprozine Synonym
Natamycin Synonym
Pimafucin Synonym
[1R-(1R*,3S*,5R*,7R*,8E,12R*,14E,16E,18E,20E,22R*,24S*,25R*,26S*)]-22-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,26-trihydroxy-12-methyl-10-oxo-6,11,28-trioxatricyclo[22.3.1.05,7]octacosa-8,14,16,18,20-pentaene-25-carboxylic acid Synonym
δ-Natamycin Synonym
Myuprozine Synonym
CL 12625 Synonym
Antibiotic A 5283 Synonym
Synogil Synonym
Natacyn Synonym
Mycophyt Synonym
E 235 Synonym
Natamax lactose Synonym
Natamax SF Synonym
Natamax Synonym
Delvocid Synonym
Natajen Synonym
Natamatrix Synonym

All Properties

Comprehensive physical and chemical properties

Property	Value	Source
Molecular Mass	665.73 g/mol	CAS Common Chemistry
	665.7330000000004 g/mol	RDKit
	665.733 g/mol	RDKit
Canonical SMILES	O=C(O)C1C(O)CC2(O)OC1CC(OC3OC(C)C(O)C(N)C3O)C=CC=CC=CC=CCC(OC(=O)C=CC4OC4CC(O)C2)C	CAS Common Chemistry
InChI	InChI=1S/C33H47NO13/c1-18-10-8-6-4-3-5-7-9-11-21(45-32-30(39)28(34)29(38)19(2)44-32)15-25-27(31(40)41)22(36)17-33(42,47-25)16-20(35)14-24-23(46-24)12-13-26(37)43-18/h3-9,11-13,18-25,27-30,32,35-36,38-39,42H,10,14-17,34H2,1-2H3,(H,40,41)/b4-3+,7-5+,8-6+,11-9+,13-12+/t18-,19-,20+,21+,22+,23-,24-,25+,27-,28+,29-,30+,32+,33-/m1/s1	CAS Common Chemistry
InChI Key	InChIKey=NCXMLFZGDNKEPB-FFPOYIOWSA-N	CAS Common Chemistry
Melting Point	290 °C (decomp)	CAS Common Chemistry
Name	Natamycin	CAS Common Chemistry
Heavy Atom Count	47	RDKit
Hydrogen Bond Acceptors	13	RDKit
Hydrogen Bond Donors	7	RDKit
Rotatable Bonds	3	RDKit
Aromatic Ring Count	0	RDKit
Topological Polar Surface Area	230.98999999999995 Å²	RDKit
	230.99 Å²	RDKit
	227.69 Å²	chempirical lib
LogP	0.11970000000000325	RDKit
	0.1197	RDKit
Molar Refractivity	165.1591999999998 cm³/mol	RDKit
Ring Count	4	RDKit
Formal Charge	0	RDKit
Fraction Csp3	0.6364	RDKit
	0.64	chempirical lib
Exact Mass	665.3047405639999 g/mol	RDKit

Spectral Data

NMR, IR, and Mass spectral data

Predicting NMR spectra...

10 ppm 9 8 7 6 5 4 3 2 1 0 ppm

Shift (ppm)	Multiplicity	Integration	Assignment

200 ppm 180 160 140 120 100 80 60 40 20 0 ppm

Shift (ppm)	DEPT	Assignment

Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.

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MW = 665.73 g/mol. Edit any field — others recompute live.

Mass (g) Moles (mmol) Moles (mol)