ChemSpider 2D Image | calicheamicin gamma1(I) | C55H74IN3O21S4

calicheamicin γ1(I)

  • Molecular FormulaC55H74IN3O21S4
  • Average mass1368.348 Da
  • Monoisotopic mass1367.274170 Da
  • ChemSpider ID27471271

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 19 of 19 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

4-{[(2S,3R,4R,5S,6S)-3,5-Dihydroxy-4-méthoxy-6-méthyltétrahydro-2H-pyran-2-yl]oxy}-3-iodo-5,6-diméthoxy-2-méthylbenzènecarbothioate de S-[(2R,3S,4S,6S)-6-({[(2S,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5-(éthylami no)-4-méthoxytétrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-{[(2S,9R,13E)-9-hydroxy-12-[(méthoxycarbonyl)amino]-13-[2-(méthyltrisulfanyl)éthylidène]-11-oxobicyclo[7.3.1]tridéca-1(12),5-diène-3,7-diyn-2-yl] oxy}-2-méthyltétrahydro-2H-pyran-3-yl]amino} [French] [ACD/IUPAC Name]
calicheamicin γ1I
calicheamicin γ1(I)
S-[(2R,3S,4S,6S)-6-({[(2S,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5-(Ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-{[(2S,9R,13E)-9-hydroxy-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)eth yliden]-11-oxobicyclo[7.3.1]trideca-1(12),5-dien-3,7-diin-2-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]-4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-methoxy -6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-iod [German] [ACD/IUPAC Name]
S-[(2R,3S,4S,6S)-6-({[(2S,3S,4S,5R,6R)-5-{[(2S,4S,5S)-5-(Ethylamino)-4-methoxytetrahydro-2H-pyran-2-yl]oxy}-4-hydroxy-6-{[(2S,9R,13E)-9-hydroxy-12-[(methoxycarbonyl)amino]-13-[2-(methyltrisulfanyl)eth ylidene]-11-oxobicyclo[7.3.1]trideca-1(12),5-diene-3,7-diyn-2-yl]oxy}-2-methyltetrahydro-2H-pyran-3-yl]amino}oxy)-4-hydroxy-2-methyltetrahydro-2H-pyran-3-yl] 4-{[(2S,3R,4R,5S,6S)-3,5-dihydroxy-4-metho xy-6-methyltetrahydro-2H-pyran-2-yl]oxy}-3-i [ACD/IUPAC Name]
108212-75-5 [RN]
calicheamicin γ(1)I
Calicheamicin γ(1,I)
Calicheamicin γ1
Calichemicin γ1

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

CHEBI:3319 [DBID]
  • Miscellaneous

    • Chemical Class:

      A calcheamicin in which contains 3-<element>O</element>-methyl-<stereo>alpha</stereo>-<stereo>L</stereo>-rhamnosyl, 2,6-dideoxy-4-thio-<stereo>beta</stereo>-<stereo>D</stereo>-<stereo>ribo</stereo>-he xopyranosyl, and 4-amino-4,6-dideoxy-2-<element>O</element>-[2,4-dideoxy-4-(ethylamino)-3-<element>O</element>-methyl-<stereo>alpha</stereo>-<stereo>L</stereo>-<stereo>threo</stereo>-pentopyranosyl]-< stereo>alpha</stereo>-<stereo>L</stereo>-idopyranose units and in which the aromatic ring contains an iodo substituent. ChEBI CHEBI:3319
      A calcheamicin in which contains 3-O-methyl-alpha-L-rhamnosyl, 2,6-dideoxy-4-thio-beta-D-ribo-he; xopyranosyl, and 4-amino-4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyr anosyl]-alpha-L-idopyranose units and in which the aromatic ring contains an iodo substituent. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:3319
      A calcheamicin in which contains 3-O-methyl-alpha-L-rhamnosyl, 2,6-dideoxy-4-thio-beta-D-ribo-hexopyranosyl, and 4-amino-4,6-dideoxy-2-O-[2,4-dideoxy-4-(ethylamino)-3-O-methyl-alpha-L-threo-pentopyran osyl]-alpha-L-idopyranose units and in which the aromatic ring contains an iodo substituent. ChEBI CHEBI:3319

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.6±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.662
Molar Refractivity: 322.7±0.4 cm3
#H bond acceptors: 24
#H bond donors: 8
#Freely Rotating Bonds: 24
#Rule of 5 Violations: 4
ACD/LogP: 11.89
ACD/LogD (pH 5.5): 5.28
ACD/BCF (pH 5.5): 1176.52
ACD/KOC (pH 5.5): 794.35
ACD/LogD (pH 7.4): 6.22
ACD/BCF (pH 7.4): 10321.91
ACD/KOC (pH 7.4): 6969.10
Polar Surface Area: 410 Å2
Polarizability: 127.9±0.5 10-24cm3
Surface Tension: 77.1±5.0 dyne/cm
Molar Volume: 871.5±5.0 cm3

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