ChemSpider 2D Image | (1'R,2S,3'R,8'R,12'S,13'R,18'Z,20'Z,24'R,25'S)-12'-Hydroxy-5',13',25'-trimethyl-11'H,17'H,22'H-spiro[oxirane-2,26'-[2,10,16,23]tetraoxatetracyclo[22.2.1.0~3,8~.0~8,25~]heptacosa[4,18,20]triene]-11',17 ',22'-trione | C27H34O9

(1'R,2S,3'R,8'R,12'S,13'R,18'Z,20'Z,24'R,25'S)-12'-Hydroxy-5',13',25'-trimethyl-11'H,17'H,22'H-spiro[oxirane-2,26'-[2,10,16,23]tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa[4,18,20]triene]-11',17 ',22'-trione

  • Molecular FormulaC27H34O9
  • Average mass502.553 Da
  • Monoisotopic mass502.220276 Da
  • ChemSpider ID4885477

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(1'R,2S,3'R,8'R,12'S,13'R,18'Z,20'Z,24'R,25'S)-12'-Hydroxy-5',13',25'-trimethyl-11'H,17'H,22'H-spiro[oxirane-2,26'-[2,10,16,23]tetraoxatetracyclo[22.2.1.03,8.08,25]heptacosa[4,18,20]triene]-11',17 ',22'-trione [ACD/IUPAC Name]
(4S,5R,10E,12Z,16R,16aS,17S,18R,19aR,23aR)-4-hydroxy-5,16a,21-trimethyl-4,5,6,7,16,16a,22,23-octahydro-3H,18H,19aH-spiro[16,18-methano[1,6,12]trioxacyclooctadecino[3,4-d]chromene-17,2'-oxirane]-3,9,14-trione
02/09/3148
MUCONOMYCIN A
VERRUCARIN A

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

1612598 [DBID]
NSC200736 [DBID]
UNII:OL62X66O4I [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 747.4±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±5.6 mmHg at 25°C
Enthalpy of Vaporization: 124.3±6.0 kJ/mol
Flash Point: 250.3±26.4 °C
Index of Refraction: 1.584
Molar Refractivity: 126.9±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 0.45
ACD/LogD (pH 5.5): 1.47
ACD/BCF (pH 5.5): 7.75
ACD/KOC (pH 5.5): 150.71
ACD/LogD (pH 7.4): 1.47
ACD/BCF (pH 7.4): 7.75
ACD/KOC (pH 7.4): 150.71
Polar Surface Area: 121 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 56.0±5.0 dyne/cm
Molar Volume: 378.8±5.0 cm3

Click to predict properties on the Chemicalize site


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