ChemSpider 2D Image | (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,15,17,27,29-Hexahydroxy-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 | C36H45NO12

(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,15,17,27,29-Hexahydroxy-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 FormulaC36H45NO12
  • Average mass683.742 Da
  • Monoisotopic mass683.294189 Da
  • ChemSpider ID34999910

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,15,17,27,29-Hexahydroxy-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,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,15,17,27,29-Hexahydroxy-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)-5,6,9,17,19,23-hexahydroxy-2,4,12,16,18,20,22-heptamethyl-, (2S,12Z,14E,16S,17S,18R,19R,20R,21R,22R,23S,24E)- [ACD/Index Name]
Acétate de (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,11,15,17,27,29-hexahydroxy-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]
(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19,23-hexahydroxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acet
(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-5,6,9,17,19,23-hexahydroxy-2,4,12,16,18,20,22-heptamethyl-1,11-dioxo-1,2-dihydro-2,7-(epoxypentadeca[1,11,13]trienoimino)naphtho[2,1-b]furan-21-yl acetate
27-O-demethylrifamycin SV
27-O-Demethyl-rifamycin SV
ATE
  • Miscellaneous

    • Chemical Class:

      A member of the class of rifamycins that is rifamycin SV lacking the <element>O</element>-methyl group at position 27. ChEBI CHEBI:34311
      A member of the class of rifamycins that is rifamycin SV lacking the O-methyl group at position 27. ChEBI CHEBI:34311

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

Density: 1.4±0.1 g/cm3
Boiling Point: 875.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 133.3±3.0 kJ/mol
Flash Point: 483.3±34.3 °C
Index of Refraction: 1.649
Molar Refractivity: 178.3±0.4 cm3
#H bond acceptors: 13
#H bond donors: 7
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 1.16
ACD/LogD (pH 5.5): 1.80
ACD/BCF (pH 5.5): 10.22
ACD/KOC (pH 5.5): 129.05
ACD/LogD (pH 7.4): 0.13
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.72
Polar Surface Area: 212 Å2
Polarizability: 70.7±0.5 10-24cm3
Surface Tension: 72.1±5.0 dyne/cm
Molar Volume: 489.5±5.0 cm3

Click to predict properties on the Chemicalize site


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