ChemSpider 2D Image | (4E,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(1S,2S,3S,5E,7E,9E,11S,12S)-12-[(6-Deoxy-2,4-di-O-methyl-β-D-galactopyranosyl)oxy]-2,11-dihydroxy-1,3-dimethyl-4-oxo-5,7,9-tridecatrien-1-yl]-6,14-dihydroxy-5,8,12-trimethyloxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione | C47H66O13

(4E,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(1S,2S,3S,5E,7E,9E,11S,12S)-12-[(6-Deoxy-2,4-di-O-methyl-β-D-galactopyranosyl)oxy]-2,11-dihydroxy-1,3-dimethyl-4-oxo-5,7,9-tridecatrien-1-yl]-6,14-dihydroxy-5,8,12-trimethyloxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione

  • Molecular FormulaC47H66O13
  • Average mass839.019 Da
  • Monoisotopic mass838.450317 Da
  • ChemSpider ID10015477

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres

More details:

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

(2S,3S,4E,6E,8E,11S,12S,13S)-13-[(2S,4E,6E,8E,10S,12E,14E,16E,18R,19E)-10,18-Dihydroxy-12,16,19-trimethyl-11,22-dioxooxacyclodocosa-4,6,8,12,14,16,19-heptaen-2-yl]-3,12-dihydroxy-11-methyl-10-oxo-4,6, ;8-tetradecatrien-2-yl 6-deoxy-2,4-di-O-methyl-β-D-galactopyranoside [ACD/IUPAC Name]
(2S,3S,4E,6E,8E,11S,12S,13S)-13-[(2S,4E,6E,8E,10S,12E,14E,16E,18R,19E)-10,18-Dihydroxy-12,16,19-trimethyl-11,22-dioxooxacyclodocosa-4,6,8,12,14,16,19-heptaen-2-yl]-3,12-dihydroxy-11-methyl-10-oxo-4,6, ;8-tetradecatrien-2-yl-6-desoxy-2,4-di-O-methyl-β-D-galactopyranosid [German] [ACD/IUPAC Name]
(4E,6R,7E,9E,11E,14S,15E,17E,19E,22S)-22-[(1S,2S,3S,5E,7E,9E,11S,12S)-12-[(6-Deoxy-2,4-di-O-methyl-β-D-galactopyranosyl)oxy]-2,11-dihydroxy-1,3-dimethyl-4-oxo-5,7,9-tridecatrien-1-yl]-6,14-dihydroxy-5,8,12-trimethyloxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione
11006-66-9 [RN]
6-Désoxy-2,4-di-O-méthyl-β-D-galactopyranoside de (2S,3S,4E,6E,8E,11S,12S,13S)-13-[(2S,4E,6E,8E,10S,12E,14E,16E,18R,19E)-10,18-dihydroxy-12,16,19-triméthyl-11,22-dioxooxacyclodocosa-4,6,8,12,14,16, 19-heptaén-2-yl]-3,12-dihydroxy-11-méthyl-10-oxo-4,6,8-tétradécatrién-2-yle [French] [ACD/IUPAC Name]
Oxacyclodocosa-4,7,9,11,15,17,19-heptaene-2,13-dione, 22-[(1S,2S,3S,5E,7E,9E,11S,12S)-12-[(6-deoxy-2,4-di-O-methyl-β-D-galactopyranosyl)oxy]-2,11-dihydroxy-1,3-dimethyl-4-oxo-5,7,9-tridecatrien-1-y l]-6,14-dihydroxy-5,8,12-trimethyl-, (4E,6R,7E,9E,11E,14S,15E,17E,19E,22S)- [ACD/Index Name]
(1S,2S,3E,5E,7E,10S,11S,12S)-12-[(2R,4E,6E,8Z,10R,12E,14E,16Z,18S,19Z)-10,18-DIHYDROXY-12,16,19-TRIMETHYL-11,22-DIOXOOXACYCLODOCOSA-4,6,8,12,14,16,19-HEPTAEN-2-YL]-2,11-DIHYDROXY-1,10-DIMETHYL-9-OXOTRIDECA-3,5,7-TRIEN-1-YL 6-DEOXY-2,4-DI-O-METHYL-β-L-GALACTOPYRANOSIDE
PUL
Pulvomycin

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

Density: 1.2±0.1 g/cm3
Boiling Point: 990.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.7±6.0 kJ/mol
Flash Point: 283.9±27.8 °C
Index of Refraction: 1.572
Molar Refractivity: 230.5±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 13
#Rule of 5 Violations: 3
ACD/LogP: 3.80
ACD/LogD (pH 5.5): 3.52
ACD/BCF (pH 5.5): 277.98
ACD/KOC (pH 5.5): 1954.50
ACD/LogD (pH 7.4): 3.52
ACD/BCF (pH 7.4): 277.97
ACD/KOC (pH 7.4): 1954.37
Polar Surface Area: 199 Å2
Polarizability: 91.4±0.5 10-24cm3
Surface Tension: 53.4±5.0 dyne/cm
Molar Volume: 700.8±5.0 cm3

Click to predict properties on the Chemicalize site


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