ChemSpider 2D Image | (7S,9Z,11S,12S,13S,14R,16R,17S,18S,19Z,21Z)-1'-sec-Butyl-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6H,23H,32H-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.1~4,7~.0~5,31~.0 ~26,30~]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-6,23,32-trione | C44H60N4O10

(7S,9Z,11S,12S,13S,14R,16R,17S,18S,19Z,21Z)-1'-sec-Butyl-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6H,23H,32H-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.0 26,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-6,23,32-trione

  • Molecular FormulaC44H60N4O10
  • Average mass804.968 Da
  • Monoisotopic mass804.430969 Da
  • ChemSpider ID30988538

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(7S,9Z,11S,12S,13S,14R,16R,17S,18S,19Z,21Z)-1'-sec-Butyl-2,13,15,17-tetrahydroxy-11-methoxy-3,7,12,14,16,18,22-heptamethyl-6H,23H,32H-spiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.0 26,30]tritriaconta-1(31),2,4,9,19,21,25,29-octaene-28,4'-piperidine]-6,23,32-trione [ACD/IUPAC Name]
100324-63-8 [RN]
25-O-Deacetyl Rifabutin

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

Density: 1.4±0.1 g/cm3
Boiling Point: 975.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 148.9±3.0 kJ/mol
Flash Point: 543.7±34.3 °C
Index of Refraction: 1.633
Molar Refractivity: 212.5±0.5 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 3.13
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.47
ACD/LogD (pH 7.4): 1.21
ACD/BCF (pH 7.4): 1.17
ACD/KOC (pH 7.4): 7.26
Polar Surface Area: 199 Å2
Polarizability: 84.2±0.5 10-24cm3
Surface Tension: 48.5±7.0 dyne/cm
Molar Volume: 594.9±7.0 cm3

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