ChemSpider 2D Image | (1R,2S,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-1,2,18-Trihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa- 4-azatetracyclo[30.3.1.0~2,5~.0~4,9~]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone | C51H79NO13

(1R,2S,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-1,2,18-Trihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa- 4-azatetracyclo[30.3.1.02,5.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone

  • Molecular FormulaC51H79NO13
  • Average mass914.172 Da
  • Monoisotopic mass913.555115 Da
  • ChemSpider ID7987311

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 17 defined stereocentres

More details:

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

(1R,2S,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-1,2,18-Trihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa- ;4-azatetracyclo[30.3.1.02,5.04,9]hexatriaconta-16,24,26,28-tetraen-3,10,14,20-tetron [German] [ACD/IUPAC Name]
(1R,2S,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-1,2,18-Trihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa- ;4-azatetracyclo[30.3.1.02,5.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone [ACD/IUPAC Name]
(1R,2S,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)-1,2,18-Trihydroxy-12-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-méthoxycyclohexyl]-2-propanyl}-19,30-diméthoxy-15,17,21,23,29,35-hexaméthyl-11,36-dioxa- ;4-azatétracyclo[30.3.1.02,5.04,9]hexatriaconta-16,24,26,28-tétraène-3,10,14,20-tétrone [French] [ACD/IUPAC Name]
11,36-Dioxa-4-azatetracyclo[30.3.1.02,5.04,9]hexatriaconta-16,24,26,28-tetraene-3,10,14,20-tetrone, 1,2,18-trihydroxy-12-[(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl]-19,30-dim ethoxy-15,17,21,23,29,35-hexamethyl-, (1R,2S,9S,12S,15R,16E,18R,19R,21R,23S,24Z,26E,28E,30S,35R)- [ACD/Index Name]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 986.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.0±6.0 kJ/mol
Flash Point: 550.5±34.3 °C
Index of Refraction: 1.564
Molar Refractivity: 246.1±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 3
ACD/LogP: 5.34
ACD/LogD (pH 5.5): 4.81
ACD/BCF (pH 5.5): 2668.89
ACD/KOC (pH 5.5): 9866.50
ACD/LogD (pH 7.4): 4.81
ACD/BCF (pH 7.4): 2668.53
ACD/KOC (pH 7.4): 9865.15
Polar Surface Area: 199 Å2
Polarizability: 97.5±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 756.2±5.0 cm3

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