ChemSpider 2D Image | Methyl (7Z,9Z,11R,13R,14R,15R,16R,17R,18S,19S,20Z)-2-acetoxy-12,14,16,18,28-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,31-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.1~4,29~.0~26,30~]hentriaconta-1, 3,7,9,20,22(30),26,28-octaene-15-carboxylate | C40H51NO13

Methyl (7Z,9Z,11R,13R,14R,15R,16R,17R,18S,19S,20Z)-2-acetoxy-12,14,16,18,28-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,31-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1, 3,7,9,20,22(30),26,28-octaene-15-carboxylate

  • Molecular FormulaC40H51NO13
  • Average mass753.832 Da
  • Monoisotopic mass753.336060 Da
  • ChemSpider ID57485555

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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

(7Z,9Z,11R,13R,14R,15R,16R,17R,18S,19S,20Z)-2-Acétoxy-12,14,16,18,28-pentahydroxy-3,7,11,13,17,19,21,27-octaméthyl-6,31-dioxo-23,25-dioxa-5-azatétracyclo[20.7.1.14,29.026,30]héntriaconta-1,3,7,9,2 0,22(30),26,28-octaène-15-carboxylate de méthyle [French] [ACD/IUPAC Name]
6,9-Methano-10H-1,3-dioxino[4,5,6-uv][4]benzazacyclotricosine-20-carboxylic acid, 7-(acetyloxy)-11,16,17,18,19,20,21,22,23,24-decahydro-5,17,19,21,23-pentahydroxy-4,8,12,16,18,22,24,26-octamethyl-11,2 7-dioxo-, methyl ester, (12Z,14Z,16R,18R,19R,20R,21R,22R,23S,24S,25Z)- [ACD/Index Name]
Methyl (7Z,9Z,11R,13R,14R,15R,16R,17R,18S,19S,20Z)-2-acetoxy-12,14,16,18,28-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,31-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,
 3,7,9,20,22(30),26,28-octaene-15-carboxylate [ACD/IUPAC Name]
Methyl-(7Z,9Z,11R,13R,14R,15R,16R,17R,18S,19S,20Z)-2-acetoxy-12,14,16,18,28-pentahydroxy-3,7,11,13,17,19,21,27-octamethyl-6,31-dioxo-23,25-dioxa-5-azatetracyclo[20.7.1.14,29.026,30]hentriaconta-1,
 3,7,9,20,22(30),26,28-octaen-15-carboxylat [German] [ACD/IUPAC Name]
METHYL (7Z,9Z,11R,13R,14R,15R,16R,17R,18S,19S,20E)-2-(ACETYLOXY)-12,14,16,18,28-PENTAHYDROXY-3,7,11,13,17,19,21,27-OCTAMETHYL-6,31-DIOXO-23,25-DIOXA-5-AZATETRACYCLO[20.7.1.1?,ì?.0ì?,?]HENTRIACONTA-1,3,7,9,20,22(30),26,28-OCTAENE-15-CARBOXYLATE

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

Density: 1.3±0.1 g/cm3
Boiling Point: 830.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.3±6.0 kJ/mol
Flash Point: 456.0±34.3 °C
Index of Refraction: 1.611
Molar Refractivity: 194.2±0.4 cm3
#H bond acceptors: 14
#H bond donors: 6
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 3
ACD/LogP: 0.40
ACD/LogD (pH 5.5): 0.09
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 8.28
ACD/LogD (pH 7.4): -1.66
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 218 Å2
Polarizability: 77.0±0.5 10-24cm3
Surface Tension: 61.8±5.0 dyne/cm
Molar Volume: 559.1±5.0 cm3

Click to predict properties on the Chemicalize site


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