ChemSpider 2D Image | (7S,9E,11S,12R,13S,14R,15R,16R,17S,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.1~4,7~.0~5,28~]triaconta-1(28),2,4,9,19,21,25 (29),26-octaen-13-yl acetate | C37H47NO12

(7S,9E,11S,12R,13S,14R,15R,16R,17S,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25 (29),26-octaen-13-yl acetate

  • Molecular FormulaC37H47NO12
  • Average mass697.769 Da
  • Monoisotopic mass697.309814 Da
  • ChemSpider ID78315945

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(7S,9E,11S,12R,13S,14R,15R,16R,17S,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25 
(29),26-octaen-13-yl acetate [ACD/IUPAC Name]
(7S,9E,11S,12R,13S,14R,15R,16R,17S,21Z)-2,15,17,27,29-Pentahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6,23-dioxo-8,30-dioxa-24-azatetracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4,9,19,21,25 
(29),26-octaen-13-yl-acetat [German] [ACD/IUPAC Name]
2,7-(Epoxy[1,11,13]pentadecatrienoimino)naphtho[2,1-b]furan-1,11(2H)-dione, 21-(acetyloxy)-5,6,9,17,19-pentahydroxy-23-methoxy-2,4,12,16,18,20,22-heptamethyl-, (2S,12Z,17S,18R,19R,20R,21S,22R,23S,24E) - [ACD/Index Name]
Acétate de (7S,9E,11S,12R,13S,14R,15R,16R,17S,21Z)-2,15,17,27,29-pentahydroxy-11-méthoxy-3,7,12,14,16,18,22-heptaméthyl-6,23-dioxo-8,30-dioxa-24-azatétracyclo[23.3.1.14,7.05,28]triaconta-1(28),2,4 ,9,19,21,25(29),26-octaén-13-yle [French] [ACD/IUPAC Name]
6998-60-3 [RN]
6998-60-3 (free acid)
Rifamycin [USAN] [Wiki]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 917.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 139.8±3.0 kJ/mol
Flash Point: 508.9±34.3 °C
Index of Refraction: 1.631
Molar Refractivity: 183.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 1.52
ACD/LogD (pH 5.5): 2.10
ACD/BCF (pH 5.5): 17.19
ACD/KOC (pH 5.5): 187.46
ACD/LogD (pH 7.4): 0.42
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 3.95
Polar Surface Area: 201 Å2
Polarizability: 72.6±0.5 10-24cm3
Surface Tension: 66.8±5.0 dyne/cm
Molar Volume: 514.2±5.0 cm3

Click to predict properties on the Chemicalize site


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