ChemSpider 2D Image | (2R,4E,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,20'R,21'R,22'S,24'R)-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]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[1(23),10,14,16]tetraen]-2'-one | C37H53NO8

(2R,4E,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,20'R,21'R,22'S,24'R)-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]trioxatetracyclo[15.6.1.14,8.020,24]pentacosa[1(23),10,14,16]tetraen]-2'-one

  • Molecular FormulaC37H53NO8
  • Average mass639.819 Da
  • Monoisotopic mass639.377136 Da
  • ChemSpider ID34994851
  • 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

(2R,4E,4'S,5S,6S,8'R,10'E,13'R,14'E,16'E,20'R,21'R,22'S,24'R)-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]trioxatetracyclo[15.6.1.14,8.020,24]pentacosa[1(23),10,14,16]tetraen]-2'-one [ACD/IUPAC Name]
2-DEHYDRO-4-HYDROMOXIDECTIN, (4S)-

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

VUG7701TXA [DBID]
UNII:VUG7701TXA [DBID]
UNII-VUG7701TXA [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 797.9±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±6.4 mmHg at 25°C
Enthalpy of Vaporization: 132.2±6.0 kJ/mol
Flash Point: 436.4±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: 8.69
ACD/LogD (pH 5.5): 7.31
ACD/BCF (pH 5.5): 212741.05
ACD/KOC (pH 5.5): 226595.77
ACD/LogD (pH 7.4): 7.31
ACD/BCF (pH 7.4): 212733.58
ACD/KOC (pH 7.4): 226587.80
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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