ChemSpider 2D Image | (1R,2R,4S,9R,10S,11R,13S,14R,16S,17R,18S,21R)-21-(Benzoylamino)-10-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.0~2,4~.0~4,17~.0~6,14~.0~9,13~]henicos-6-en-16-
yl acetate | C35H48N2O6

(1R,2R,4S,9R,10S,11R,13S,14R,16S,17R,18S,21R)-21-(Benzoylamino)-10-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.02,4.04,17.06,14.09,13]henicos-6-en-16- yl acetate

  • Molecular FormulaC35H48N2O6
  • Average mass592.765 Da
  • Monoisotopic mass592.351257 Da
  • ChemSpider ID57641918
  • defined stereocentres - 12 of 13 defined stereocentres


More details:






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

(1R,2R,4S,9R,10S,11R,13S,14R,16S,17R,18S,21R)-21-(Benzoylamino)-10-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.02,4.04,17.06,14.09,13]henicos-6-en-16-
 yl acetate [ACD/IUPAC Name]
(1R,2R,4S,9R,10S,11R,13S,14R,16S,17R,18S,21R)-21-(Benzoylamino)-10-[(1S)-1-(dimethylamino)ethyl]-11-hydroxy-9,13,18-trimethyl-3,20-dioxahexacyclo[16.2.1.02,4.04,17.06,14.09,13]henicos-6-en-16-
 yl-acetat [German] [ACD/IUPAC Name]
Acétate de (1R,2R,4S,9R,10S,11R,13S,14R,16S,17R,18S,21R)-21-(benzoylamino)-10-[(1S)-1-(diméthylamino)éthyl]-11-hydroxy-9,13,18-triméthyl-3,20-dioxahexacyclo[16.2.1.02,4.04,17.06,14.09,13]hénic os-6-én-16-yle [French] [ACD/IUPAC Name]
Benzamide, N-[(1aR,2R,5S,5aR,6S,7aR,7bS,9R,10S,10aR,13aS,14R)-6-(acetyloxy)-10-[(1S)-1-(dimethylamino)ethyl]-1a,2,5,5a,6,7,7a,7b,8,9,10,10a,11,13-tetradecahydro-9-hydroxy-5,7b,10a-trimethyl-2,5-methan o-4H-indeno[4',5':5,6]cyclohept[1,2-d]oxireno[c]oxepin-14-yl]- [ACD/Index Name]
1254950-49-6 [RN]
O2-natafuranamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 718.0±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.4 mmHg at 25°C
Enthalpy of Vaporization: 110.1±3.0 kJ/mol
Flash Point: 388.0±32.9 °C
Index of Refraction: 1.607
Molar Refractivity: 162.8±0.4 cm3
#H bond acceptors: 8
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 3.64
ACD/LogD (pH 5.5): 0.40
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.60
ACD/LogD (pH 7.4): 1.40
ACD/BCF (pH 7.4): 2.21
ACD/KOC (pH 7.4): 16.14
Polar Surface Area: 101 Å2
Polarizability: 64.5±0.5 10-24cm3
Surface Tension: 54.7±5.0 dyne/cm
Molar Volume: 471.5±5.0 cm3

Click to predict properties on the Chemicalize site






Advertisement