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Search term: 17262459 (Found by CSID)
ChemSpider 2D Image | shearinine K | C37H47NO4

shearinine K

  • Molecular FormulaC37H47NO4
  • Average mass569.773 Da
  • Monoisotopic mass569.350525 Da
  • ChemSpider ID17262459

  • defined stereocentres - 6 of 6 defined stereocentres

More details:

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

(1S,4R,5S,16S,19S,23R)-19-Hydroxy-4,5,24,24-tetramethyl-10,11-bis(3-methyl-2-buten-1-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22
 -on [German] [ACD/IUPAC Name]
(1S,4R,5S,16S,19S,23R)-19-Hydroxy-4,5,24,24-tetramethyl-10,11-bis(3-methyl-2-buten-1-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaen-22
 -one [ACD/IUPAC Name]
(1S,4R,5S,16S,19S,23R)-19-Hydroxy-4,5,24,24-tétraméthyl-10,11-bis(3-méthyl-2-butén-1-yl)-25,26-dioxa-7-azaheptacyclo[21.2.1.01,20.04,19.05,16.06,14.08,13]hexacosa-6(14),8,10,12,20-pentaén-22
 -one [French] [ACD/IUPAC Name]
(3R,5bS,7aS,13bS,13cR,15aS)-5b-hydroxy-2,2,13b,13c-tetramethyl-10,11-bis(3-methylbut-2-en-1-yl)-2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-4H-3,15a-epoxy[1]benzoxepino[6',7':6,7]indeno[1,2-b]indol-4-one
4H-3,15a-Epoxy-1-benzoxepino[6',7':6,7]indeno[1,2-b]indol-4-one, 2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-2,2,13b,13c-tetramethyl-10,11-bis(3-methyl-2-buten-1-yl)-, (3R,5bS,7aS,13bS,13c R,15aS)- [ACD/Index Name]
4H-3,15a-epoxy-1-benzoxepino[6',7':6,7]indeno[1,2-b]indol-4-one, 2,3,5b,6,7,7a,8,13,13b,13c,14,15-dodecahydro-5b-hydroxy-2,2,13b,13c-tetramethyl-10,11-bis(3-methyl-2-buten-1-yl)-, (3R,5bS,7aS,13bS,13cR,15aS)-
shearinine K
21,22-diisopentenylpaspalinine

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

Density: 1.2±0.1 g/cm3
Boiling Point: 714.8±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 109.7±3.0 kJ/mol
Flash Point: 386.1±32.9 °C
Index of Refraction: 1.630
Molar Refractivity: 166.5±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 9.41
ACD/LogD (pH 5.5): 8.21
ACD/BCF (pH 5.5): 1000000.00
ACD/KOC (pH 5.5): 698687.69
ACD/LogD (pH 7.4): 8.21
ACD/BCF (pH 7.4): 1000000.00
ACD/KOC (pH 7.4): 698691.56
Polar Surface Area: 72 Å2
Polarizability: 66.0±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 467.6±5.0 cm3

Click to predict properties on the Chemicalize site


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