ChemSpider 2D Image | (1S,4R,5'S,6'R,7S,9S,10Z,14R,16E,19S,21R)-9-Hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethyl-3',4',5',6'-tetrahydro-3H-spiro[2,20-dioxatricyclo[17.3.1.0~4,9~]tricosa-5,10,12,16-tetraene- 21,2'-pyran]-3-one | C32H48O7

(1S,4R,5'S,6'R,7S,9S,10Z,14R,16E,19S,21R)-9-Hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethyl-3',4',5',6'-tetrahydro-3H-spiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene- 21,2'-pyran]-3-one

  • Molecular FormulaC32H48O7
  • Average mass544.719 Da
  • Monoisotopic mass544.340027 Da
  • ChemSpider ID4952911

  • 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

(1S,4R,5'S,6'R,7S,9S,10Z,14R,16E,19S,21R)-9-Hydroxy-10-(hydroxymethyl)-7-methoxy-5',6,6',14,16-pentamethyl-3',4',5',6'-tetrahydro-3H-spiro[2,20-dioxatricyclo[17.3.1.04,9]tricosa-5,10,12,16-tetraene- ;21,2'-pyran]-3-one [ACD/IUPAC Name]
(25R)-25-Methylmilbemycin B
51596-16-8 [RN]
Milbemycin B, 25-methyl-, (25R)-
Milbemycin β1

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

Density: 1.2±0.1 g/cm3
Boiling Point: 706.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.1 mmHg at 25°C
Enthalpy of Vaporization: 118.1±6.0 kJ/mol
Flash Point: 221.7±26.4 °C
Index of Refraction: 1.556
Molar Refractivity: 151.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 2
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 5.99
ACD/LogD (pH 5.5): 6.02
ACD/BCF (pH 5.5): 22260.44
ACD/KOC (pH 5.5): 45035.05
ACD/LogD (pH 7.4): 6.02
ACD/BCF (pH 7.4): 22260.29
ACD/KOC (pH 7.4): 45034.75
Polar Surface Area: 94 Å2
Polarizability: 59.9±0.5 10-24cm3
Surface Tension: 47.4±5.0 dyne/cm
Molar Volume: 469.6±5.0 cm3

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