chempirical
Back to Search

Molecule

Calicheamicin Γ1I

CAS: 108212-75-5 · C55H74IN3O21S4

2D Structure

3D Structure

Loading 3D structure...

Basic Information

CAS Registry Number
108212-75-5
Molecular Formula
C55H74IN3O21S4
Molecular Mass
1368.37 g/mol

Identifiers

CAS Registry Number

108212-75-5

SMILES

CCN[C@H]1CO[C@@H](O[C@H]2[C@H](O[C@H]3C#C/C=CC#C[C@]4(O)CC(=O)C(N=C(O)OC)=C3/C4=CCSSSC)O[C@H](C)[C@@H](NO[C@H]3C[C@H](O)[C@H](SC(=O)c4c(C)c(I)c(O[C@@H]5O[C@@H](C)[C@H](O)[C@@H](OC)[C@H]5O)c(OC)c4OC)[C@@H](C)O3)[C@@H]2O)C[C@@H]1OC

InChI Key

HXCHCVDVKSCDHU-PJKCJEBCSA-N

InChI

InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26-,27+,28-,30+,31+,33+,34+,35+,36+,40-,42+,43+,44-,47-,48-,50-,52+,53+,55+/m1/s1

Names and Synonyms

  • Calicheamicin Γ1I Synonym
  • Carbamic acid, N-[(1R,4Z,8S,13E)-8-[[4,6-dideoxy-4-[[[2,6-dideoxy-4-S-[4-[(6-deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-3-iodo-5,6-dimethoxy-2-methylbenzoyl]-4-thio-β-D-ribo-hexopyranosyl]oxy]amino]-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-β-D-glucopyranosyl]oxy]-1-hydroxy-13-[2-(methyltrithio)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl]-, methyl ester Synonym
  • Benzenecarbothioic acid, 4-[(6-deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-3-iodo-5,6-dimethoxy-2-methyl-, 4′′-ester with methyl [8-[[4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-4-[[(2,6-dideoxy-4-thio-β-D-ribo-hexopyranosyl)oxy]amino]-β-D-glucopyranosyl]oxy]-1-hydroxy-13-[2-(methyltrithio)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl]carbamate, [1R-(1R*,4Z,8S*,13E)]- Synonym
  • Carbamic acid, [(1R,4Z,8S,13E)-8-[[4,6-dideoxy-4-[[[2,6-dideoxy-4-S-[4-[(6-deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-3-iodo-5,6-dimethoxy-2-methylbenzoyl]-4-thio-β-D-ribo-hexopyranosyl]oxy]amino]-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-β-D-glucopyranosyl]oxy]-1-hydroxy-13-[2-(methyltrithio)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl]-, methyl ester Synonym
  • Calichemicin γ1 Synonym
  • Calicheamicin γ1αI Synonym
  • Calicheamicin γ1 Synonym
  • LL-E 33288γ1-I Synonym
  • Calicheamicin γ1I Synonym
  • Carbamic acid, [8-[[4,6-dideoxy-4-[[[2,6-dideoxy-4-S-[4-[(6-deoxy-3-O-methyl-α-L-mannopyranosyl)oxy]-3-iodo-5,6-dimethoxy-2-methylbenzoyl]-4-thio-β-D-ribo-hexopyranosyl]oxy]amino]-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-α-L-threo-pentopyranosyl]-β-D-glucopyranosyl]oxy]-1-hydroxy-13-[2-(methyltrithio)ethylidene]-11-oxobicyclo[7.3.1]trideca-4,9-diene-2,6-diyn-10-yl]-, methyl ester, [1R-(1R*,4Z,8S*,13E)]- Synonym

All Properties

Comprehensive physical and chemical properties

Property Value Source
Molecular Mass 1368.37 g/mol CAS Common Chemistry
1368.3689999999997 g/mol RDKit
1368.369 g/mol RDKit
1368.341 g/mol chempirical lib
Canonical SMILES O=C(OC)NC=1C(=O)CC2(O)C#CC=CC#CC(OC3OC(C)C(NOC4OC(C)C(SC(=O)C5=C(OC)C(OC)=C(OC6OC(C)C(O)C(OC)C6O)C(I)=C5C)C(O)C4)C(O)C3OC7OCC(NCC)C(OC)C7)C1C2=CCSSSC CAS Common Chemistry
InChI InChI=1S/C55H74IN3O21S4/c1-12-57-30-24-73-35(22-34(30)68-6)78-48-43(63)40(26(3)75-53(48)77-33-17-15-13-14-16-19-55(67)23-32(61)41(58-54(66)72-10)38(33)29(55)18-20-82-84-81-11)59-80-36-21-31(60)50(28(5)74-36)83-51(65)37-25(2)39(56)46(49(71-9)45(37)69-7)79-52-44(64)47(70-8)42(62)27(4)76-52/h13-14,18,26-28,30-31,33-36,40,42-44,47-48,50,52-53,57,59-60,62-64,67H,12,20-24H2,1-11H3,(H,58,66)/b14-13-,29-18+/t26-,27+,28-,30+,31+,33+,34+,35+,36+,40-,42+,43+,44-,47-,48-,50-,52+,53+,55+/m1/s1 CAS Common Chemistry
InChI Key InChIKey=HXCHCVDVKSCDHU-PJKCJEBCSA-N CAS Common Chemistry
Name Calicheamicin γ1I CAS Common Chemistry
Heavy Atom Count 84 RDKit
Hydrogen Bond Acceptors 27 RDKit
Hydrogen Bond Donors 8 RDKit
Rotatable Bonds 22 RDKit
Aromatic Ring Count 1 RDKit
Topological Polar Surface Area 311.93 Ų RDKit
LogP 3.4012200000000057 RDKit
3.4012 RDKit
Molar Refractivity 321.1687000000006 cm³/mol RDKit
Ring Count 7 RDKit
Formal Charge 0 RDKit
Fraction Csp3 0.6545 RDKit
0.65 chempirical lib
Exact Mass 1367.2742383879995 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.

External Resources

Convert

Quick conversion

MW = 1368.37 g/mol. Edit any field — others recompute live.

Recent Searches

Acetone
Ethanol
↑ ↓ Navigate
esc Close