ChemSpider 2D Image | (1R,2S,5R,6R,8R,9S,14S,15S,18S,20R,21E,25R,27R,28S,29E)-21-Chloro-20-isopropenyl-14,15,33,33-tetramethyl-24-methylene-7,19,32-trioxa-12-azadecacyclo[25.4.2.0~2,14~.0~5,15~.0~6,8~.0~6,18~.0~11,30~.0~13
,31~.0~22,29~.0~25,28~]tritriaconta-10,13(31),21,29-tetraene-5,9,28-triol | C37H44ClNO6

(1R,2S,5R,6R,8R,9S,14S,15S,18S,20R,21E,25R,27R,28S,29E)-21-Chloro-20-isopropenyl-14,15,33,33-tetramethyl-24-methylene-7,19,32-trioxa-12-azadecacyclo[25.4.2.02,14.05,15.06,8.06,18.011,30.013 ,31.022,29.025,28]tritriaconta-10,13(31),21,29-tetraene-5,9,28-triol

  • Molecular FormulaC37H44ClNO6
  • Average mass634.201 Da
  • Monoisotopic mass633.285706 Da
  • ChemSpider ID57876267
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 13 of 13 defined stereocentres


More details:






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

(1R,2S,5R,6R,8R,9S,14S,15S,18S,20R,21E,25R,27R,28S,29E)-21-Chlor-20-isopropenyl-14,15,33,33-tetramethyl-24-methylen-7,19,32-trioxa-12-azadecacyclo[25.4.2.02,14.05,15.06,8.06,18.011,30.013,3 1.022,29.025,28]tritriaconta-10,13(31),21,29-tetraen-5,9,28-triol [German] [ACD/IUPAC Name]
(1R,2S,5R,6R,8R,9S,14S,15S,18S,20R,21E,25R,27R,28S,29E)-21-Chloro-20-isopropenyl-14,15,33,33-tetramethyl-24-methylene-7,19,32-trioxa-12-azadecacyclo[25.4.2.02,14.05,15.06,8.06,18.011,30.013 ,31.022,29.025,28]tritriaconta-10,13(31),21,29-tetraene-5,9,28-triol [ACD/IUPAC Name]
(1R,2S,5R,6R,8R,9S,14S,15S,18S,20R,21E,25R,27R,28S,29E)-21-Chloro-20-isopropényl-14,15,33,33-tétraméthyl-24-méthylène-7,19,32-trioxa-12-azadécacyclo[25.4.2.02,14.05,15.06,8.06,18.011,30.013 ,31.022,29.025,28]tritriaconta-10,13(31),21,29-tétraène-5,9,28-triol [French] [ACD/IUPAC Name]
12627-35-9 [RN]
PENITREM A

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.686
Molar Refractivity: 168.3±0.4 cm3
#H bond acceptors: 7
#H bond donors: 4
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 1
ACD/LogP: 4.70
ACD/LogD (pH 5.5): 4.45
ACD/BCF (pH 5.5): 1420.54
ACD/KOC (pH 5.5): 6267.54
ACD/LogD (pH 7.4): 4.45
ACD/BCF (pH 7.4): 1432.26
ACD/KOC (pH 7.4): 6319.25
Polar Surface Area: 104 Å2
Polarizability: 66.7±0.5 10-24cm3
Surface Tension: 64.6±5.0 dyne/cm
Molar Volume: 442.0±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement