ChemSpider 2D Image | (7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-Acetoxy-11,15,17,27,29-pentahydroxy-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-2-olate | C36H44NO12

(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-Acetoxy-11,15,17,27,29-pentahydroxy-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-2-olate

  • Molecular FormulaC36H44NO12
  • Average mass682.735 Da
  • Monoisotopic mass682.286926 Da
  • ChemSpider ID34999487

  • Charge - Charge

    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)-13-Acetoxy-11,15,17,27,29-pentahydroxy-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-2-olat [German] [ACD/IUPAC Name]
(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-Acetoxy-11,15,17,27,29-pentahydroxy-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-2-olate [ACD/IUPAC Name]
(7S,9E,11S,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-13-Acétoxy-11,15,17,27,29-pentahydroxy-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-2-olate [French] [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-, ion(1-), (2S,12Z,14E,16S,17S,18R,19R,20R,21R,22R, 23S,24E)- [ACD/Index Name]
(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-6,9,17,19,23-pentahydroxy-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]fu
(2S,12Z,14E,16S,17S,18R,19R,20R,21S,22R,23S,24E)-21-(acetyloxy)-6,9,17,19,23-pentahydroxy-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-5-olate
27-O-demethylrifamycin SV
27-O-demethylrifamycin SV(1-)
ran-5-olate
  • Miscellaneous

    • Chemical Class:

      A phenolate anion obtained by deprotonation of the 5-hydroxy group of 27-O-demethylrifamycin SV. It is the major microspecies at pH 7.3 (according to Marvin v 6.2.0.). ChEBI CHEBI:84572

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

Density:
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:
Molar Refractivity:
#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: 215 Å2
Polarizability:
Surface Tension:
Molar Volume:

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