ChemSpider 2D Image | (1'R,2R,4E,4'S,5S,6S,8'R,13'R,14'E,16'E,20'R,21'R,24'S)-21',24'-Dihydroxy-4-(methoxyimino)-5,11',13',22'-tetramethyl-6-[(2E)-4-methyl-2-penten-2-yl]-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]tri oxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-2'-one | C37H53NO8

(1'R,2R,4E,4'S,5S,6S,8'R,13'R,14'E,16'E,20'R,21'R,24'S)-21',24'-Dihydroxy-4-(methoxyimino)-5,11',13',22'-tetramethyl-6-[(2E)-4-methyl-2-penten-2-yl]-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]tri oxatetracyclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-2'-one

  • Molecular FormulaC37H53NO8
  • Average mass639.819 Da
  • Monoisotopic mass639.377136 Da
  • ChemSpider ID8008640

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(1'R,2R,4E,4'S,5S,6S,8'R,13'R,14'E,16'E,20'R,21'R,24'S)-21',24'-Dihydroxy-4-(methoxyimino)-5,11',13',22'-tetramethyl-6-[(2E)-4-methyl-2-penten-2-yl]-3,4,5,6-tetrahydro-2'H-spiro[pyran-2,6'-[3,7,19]tri ;oxatetracyclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-2'-one [ACD/IUPAC Name]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 790.0±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.2 mmHg at 25°C
Enthalpy of Vaporization: 130.9±6.0 kJ/mol
Flash Point: 431.6±35.7 °C
Index of Refraction: 1.581
Molar Refractivity: 172.5±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 8.43
ACD/LogD (pH 5.5): 7.29
ACD/BCF (pH 5.5): 204661.25
ACD/KOC (pH 5.5): 220401.72
ACD/LogD (pH 7.4): 7.29
ACD/BCF (pH 7.4): 204658.78
ACD/KOC (pH 7.4): 220399.06
Polar Surface Area: 116 Å2
Polarizability: 68.4±0.5 10-24cm3
Surface Tension: 41.3±7.0 dyne/cm
Molar Volume: 517.2±7.0 cm3

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