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Molecule

Fungizone

CAS: 1397-89-3 · C47H73NO17

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
1397-89-3
Molecular Formula
C47H73NO17
Molecular Mass
924.09 g/mol

Identifiers

CAS Registry Number

1397-89-3

SMILES

C[C@@H]1[C@H](O)[C@@H](C)/C=C/C=C/C=C/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](O)[C@H](O)CC[C@@H](O)C[C@@H](O)CC(=O)O[C@H]1C)C[C@H](O)[C@H]2C(=O)O

InChI Key

APKFDSVGJQXUKY-INPOYWNPSA-N

InChI

InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1

Names and Synonyms

  • Fungizone Common Name
  • Amphotericin B Synonym
  • Fungizone Synonym
  • 14,39-Dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid, 33-[(3-amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-, (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)- Synonym
  • Fungilin Synonym
  • Ampho-Moronal Synonym
  • (1R,3S,5R,6R,9R,11R,15S,16R,17R,18S,19E,21E,23E,25E,27E,29E,31E,33R,35S,36R,37S)-33-[(3-Amino-3,6-dideoxy-β-D-mannopyranosyl)oxy]-1,3,5,6,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,23,25,27,29,31-heptaene-36-carboxylic acid Synonym
  • AmBisome Synonym
  • NS 718 Synonym
  • Abelcet Synonym
  • LNS-AmB Synonym
  • Halizon Synonym
  • Amphozone Synonym
  • Amphocin Synonym
  • NSC 527017 Synonym
  • Fungizona Synonym
  • Abelecet Synonym
  • Kalsome 10 Synonym
  • Apothecon Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 924.09 g/mol CAS Common Chemistry
924.0910000000002 g/mol RDKit
924.091 g/mol RDKit
Canonical SMILES O=C(O)C1C(O)CC2(O)OC1CC(OC3OC(C)C(O)C(N)C3O)C=CC=CC=CC=CC=CC=CC=CC(C)C(O)C(C)C(OC(=O)CC(O)CC(O)CCC(O)C(O)CC(O)C2)C CAS Common Chemistry
InChI InChI=1S/C47H73NO17/c1-27-17-15-13-11-9-7-5-6-8-10-12-14-16-18-34(64-46-44(58)41(48)43(57)30(4)63-46)24-38-40(45(59)60)37(54)26-47(61,65-38)25-33(51)22-36(53)35(52)20-19-31(49)21-32(50)23-39(55)62-29(3)28(2)42(27)56/h5-18,27-38,40-44,46,49-54,56-58,61H,19-26,48H2,1-4H3,(H,59,60)/b6-5+,9-7+,10-8+,13-11+,14-12+,17-15+,18-16+/t27-,28-,29-,30+,31+,32+,33-,34-,35+,36+,37-,38-,40+,41-,42+,43+,44-,46-,47+/m0/s1 CAS Common Chemistry
InChI Key InChIKey=APKFDSVGJQXUKY-INPOYWNPSA-N CAS Common Chemistry
Melting Point >170 °C (decomp) CAS Common Chemistry
Name Fungizone CAS Common Chemistry
Heavy Atom Count 65 RDKit
Hydrogen Bond Acceptors 17 RDKit
Hydrogen Bond Donors 12 RDKit
Rotatable Bonds 3 RDKit
Aromatic Ring Count 0 RDKit
Topological Polar Surface Area 319.60999999999996 Ų RDKit
319.61 Ų RDKit
LogP 0.7117000000000053 RDKit
0.7117 RDKit
Molar Refractivity 236.99119999999937 cm³/mol RDKit
Ring Count 3 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.6596 RDKit
0.66 chempirical lib
Exact Mass 923.4878498760002 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

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 = 924.09 g/mol. Edit any field — others recompute live.

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