ChemSpider 2D Image | (1R,9S,12S,15R,16E,19S,21S,22R,23S,25R)-15-Allyl-1-hydroxy-12-{(2S,3S,4E)-3-hydroxy-5-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-4-methyl-4-penten-2-yl}-21,23-dimethoxy-17,19,25-trimethyl-11,26-dioxa- 4-azatricyclo[20.3.1.0~4,9~]hexacos-16-ene-2,3,10,14-tetrone | C44H69NO12

(1R,9S,12S,15R,16E,19S,21S,22R,23S,25R)-15-Allyl-1-hydroxy-12-{(2S,3S,4E)-3-hydroxy-5-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-4-methyl-4-penten-2-yl}-21,23-dimethoxy-17,19,25-trimethyl-11,26-dioxa- 4-azatricyclo[20.3.1.04,9]hexacos-16-ene-2,3,10,14-tetrone

  • Molecular FormulaC44H69NO12
  • Average mass804.018 Da
  • Monoisotopic mass803.481995 Da
  • ChemSpider ID58782592

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 14 defined stereocentres

More details:

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

(1R,9S,12S,15R,16E,19S,21S,22R,23S,25R)-15-Allyl-1-hydroxy-12-{(2S,3S,4E)-3-hydroxy-5-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-4-methyl-4-penten-2-yl}-21,23-dimethoxy-17,19,25-trimethyl-11,26-dioxa- ;4-azatricyclo[20.3.1.04,9]hexacos-16-en-2,3,10,14-tetron [German] [ACD/IUPAC Name]
(1R,9S,12S,15R,16E,19S,21S,22R,23S,25R)-15-Allyl-1-hydroxy-12-{(2S,3S,4E)-3-hydroxy-5-[(1R,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-4-methyl-4-penten-2-yl}-21,23-dimethoxy-17,19,25-trimethyl-11,26-dioxa- ;4-azatricyclo[20.3.1.04,9]hexacos-16-ene-2,3,10,14-tetrone [ACD/IUPAC Name]
(1R,9S,12S,15R,16E,19S,21S,22R,23S,25R)-15-Allyl-1-hydroxy-12-{(2S,3S,4E)-3-hydroxy-5-[(1R,3R,4R)-4-hydroxy-3-méthoxycyclohexyl]-4-méthyl-4-pentén-2-yl}-21,23-diméthoxy-17,19,25-triméthyl-11,26-dioxa- ;4-azatricyclo[20.3.1.04,9]hexacos-16-ène-2,3,10,14-tétrone [French] [ACD/IUPAC Name]
13,17-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacycloheneicosine-1,5,18,19(4H,21H)-tetrone, 6,9,10,11,12,13,14,15,16,17,22,23,24,24a-tetradecahydro-17-hydroxy-3-[(1S,2S,3E)-2-hydroxy-4-[(1R,3R,4R)-4-hydroxy-3- methoxycyclohexyl]-1,3-dimethyl-3-buten-1-yl]-12,14-dimethoxy-8,10,16-trimethyl-6-(2-propen-1-yl)-, (3S,6R,7E,10S,12S,13R,14S,16R,17R,24aS)- [ACD/Index Name]
134590-88-8 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 880.1±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.3±6.0 kJ/mol
Flash Point: 486.1±37.1 °C
Index of Refraction: 1.549
Molar Refractivity: 214.1±0.4 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.84
ACD/LogD (pH 5.5): 4.01
ACD/BCF (pH 5.5): 655.56
ACD/KOC (pH 5.5): 3611.83
ACD/LogD (pH 7.4): 4.01
ACD/BCF (pH 7.4): 653.79
ACD/KOC (pH 7.4): 3602.09
Polar Surface Area: 178 Å2
Polarizability: 84.9±0.5 10-24cm3
Surface Tension: 51.3±5.0 dyne/cm
Molar Volume: 673.1±5.0 cm3

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