ChemSpider 2D Image | (3S,5S)-5-[(1R,4R,7S,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-Dihydroxy-10,13,19,20,32-pentamethyl-27-methylene-33,34,35-trioxa-22-azahexacyclo[27.3.1.1~1,4~.1~4,7~.0~12,17~.0~17,23~]pentatriaconta-10,13,
22-trien-14-yl]-3-methyldihydro-2(3H)-furanone | C42H63NO7

(3S,5S)-5-[(1R,4R,7S,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-Dihydroxy-10,13,19,20,32-pentamethyl-27-methylene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13, 22-trien-14-yl]-3-methyldihydro-2(3H)-furanone

  • Molecular FormulaC42H63NO7
  • Average mass693.952 Da
  • Monoisotopic mass693.460449 Da
  • ChemSpider ID25058801
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres


More details:






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

(3S,5S)-5-[(1R,4R,7S,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-Dihydroxy-10,13,19,20,32-pentamethyl-27-methylen-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13,2 2-trien-14-yl]-3-methyldihydro-2(3H)-furanon [German] [ACD/IUPAC Name]
(3S,5S)-5-[(1R,4R,7S,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-Dihydroxy-10,13,19,20,32-pentamethyl-27-methylene-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13, 22-trien-14-yl]-3-methyldihydro-2(3H)-furanone [ACD/IUPAC Name]
(3S,5S)-5-[(1R,4R,7S,9S,10E,12S,17R,19S,20R,29S,32R)-9,32-Dihydroxy-10,13,19,20,32-pentaméthyl-27-méthylène-33,34,35-trioxa-22-azahexacyclo[27.3.1.11,4.14,7.012,17.017,23]pentatriaconta-10,13, 22-trién-14-yl]-3-méthyldihydro-2(3H)-furanone [French] [ACD/IUPAC Name]
SQX

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

Density: 1.3±0.1 g/cm3
Boiling Point: 818.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 135.3±6.0 kJ/mol
Flash Point: 448.5±34.3 °C
Index of Refraction: 1.615
Molar Refractivity: 190.3±0.5 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 8.42
ACD/LogD (pH 5.5): 5.83
ACD/BCF (pH 5.5): 5767.37
ACD/KOC (pH 5.5): 5127.00
ACD/LogD (pH 7.4): 7.10
ACD/BCF (pH 7.4): 107304.91
ACD/KOC (pH 7.4): 95390.59
Polar Surface Area: 107 Å2
Polarizability: 75.4±0.5 10-24cm3
Surface Tension: 45.0±7.0 dyne/cm
Molar Volume: 545.4±7.0 cm3

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