ChemSpider 2D Image | (1S,10R,12S,21R,22S,23S,24R)-4,8,12,22,24-Pentahydroxy-10-methoxy-1,12-dimethyl-23-(methylamino)-20,25-dioxahexacyclo[19.3.1.0~2,19~.0~5,18~.0~7,16~.0~9,14~]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-di one | C27H29NO10

(1S,10R,12S,21R,22S,23S,24R)-4,8,12,22,24-Pentahydroxy-10-methoxy-1,12-dimethyl-23-(methylamino)-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-di one

  • Molecular FormulaC27H29NO10
  • Average mass527.520 Da
  • Monoisotopic mass527.179138 Da
  • ChemSpider ID117920

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(1S,10R,12S,21R,22S,23S,24R)-4,8,12,22,24-Pentahydroxy-10-methoxy-1,12-dimethyl-23-(methylamino)-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaen-6,17-dio n [German] [ACD/IUPAC Name]
(1S,10R,12S,21R,22S,23S,24R)-4,8,12,22,24-Pentahydroxy-10-methoxy-1,12-dimethyl-23-(methylamino)-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaene-6,17-di one [ACD/IUPAC Name]
(1S,10R,12S,21R,22S,23S,24R)-4,8,12,22,24-Pentahydroxy-10-méthoxy-1,12-diméthyl-23-(méthylamino)-20,25-dioxahexacyclo[19.3.1.02,19.05,18.07,16.09,14]pentacosa-2,4,7(16),8,14,18-hexaène-6,17-di one [French] [ACD/IUPAC Name]
2,6-Epoxy-2H-naphthaceno[1,2-b]oxocin-9,16-dione, 3,4,5,6,11,12,13,14-octahydro-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-4-(methylamino)-, (2R,3S,4S,5R,6S,11R,13S)- [ACD/Index Name]
2,6-Epoxy-2H-naphthaceno(1,2-b)oxocin-9,16-dione, 3,4,5,6,11,12,13,14-octahydro-3,5,8,10,13-pentahydroxy-11-methoxy-6,13-dimethyl-4-(methylamino)-, (2R-(2α,3β,4α,5β,6α,11α,13α))-
81445-91-2 [RN]
N-Demethylmenogaril

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

Density: 1.6±0.1 g/cm3
Boiling Point: 809.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.0 mmHg at 25°C
Enthalpy of Vaporization: 123.3±3.0 kJ/mol
Flash Point: 443.1±34.3 °C
Index of Refraction: 1.727
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 11
#H bond donors: 6
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 3
ACD/LogP: 3.45
ACD/LogD (pH 5.5): 0.51
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 5.30
ACD/LogD (pH 7.4): 0.71
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 8.43
Polar Surface Area: 175 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 94.5±5.0 dyne/cm
Molar Volume: 325.0±5.0 cm3

Click to predict properties on the Chemicalize site


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