ChemSpider 2D Image | (1R,9S,12R,13E,15S,16S,19R,20E,23S,25S,26R,27R,29R)-19-Allyl-1,16-dihydroxy-12-[(3S,4R)-4-hydroxy-3-methoxycyclohexyl]-25,27-dimethoxy-13,15,21,23,29-pentamethyl-11,30-dioxa-4-azatricyclo[24.3.1.0~4,9 ~]triaconta-13,20-diene-2,3,10,18-tetrone | C44H69NO12

(1R,9S,12R,13E,15S,16S,19R,20E,23S,25S,26R,27R,29R)-19-Allyl-1,16-dihydroxy-12-[(3S,4R)-4-hydroxy-3-methoxycyclohexyl]-25,27-dimethoxy-13,15,21,23,29-pentamethyl-11,30-dioxa-4-azatricyclo[24.3.1.04,9 ]triaconta-13,20-diene-2,3,10,18-tetrone

  • Molecular FormulaC44H69NO12
  • Average mass804.018 Da
  • Monoisotopic mass803.481995 Da
  • ChemSpider ID57549970

  • 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,12R,13E,15S,16S,19R,20E,23S,25S,26R,27R,29R)-19-Allyl-1,16-dihydroxy-12-[(3S,4R)-4-hydroxy-3-methoxycyclohexyl]-25,27-dimethoxy-13,15,21,23,29-pentamethyl-11,30-dioxa-4-azatricyclo[24.3.1.04,9 ]triaconta-13,20-dien-2,3,10,18-tetron [German] [ACD/IUPAC Name]
(1R,9S,12R,13E,15S,16S,19R,20E,23S,25S,26R,27R,29R)-19-Allyl-1,16-dihydroxy-12-[(3S,4R)-4-hydroxy-3-methoxycyclohexyl]-25,27-dimethoxy-13,15,21,23,29-pentamethyl-11,30-dioxa-4-azatricyclo[24.3.1.04,9 ]triaconta-13,20-diene-2,3,10,18-tetrone [ACD/IUPAC Name]
(1R,9S,12R,13E,15S,16S,19R,20E,23S,25S,26R,27R,29R)-19-Allyl-1,16-dihydroxy-12-[(3S,4R)-4-hydroxy-3-méthoxycyclohexyl]-25,27-diméthoxy-13,15,21,23,29-pentaméthyl-11,30-dioxa-4-azatricyclo[24.3.1.04,9 ]triaconta-13,20-diène-2,3,10,18-tétrone [French] [ACD/IUPAC Name]
17,21-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclopentacosine-1,9,22,23(6H,25H)-tetrone, 7,8,10,13,14,15,16,17,18,19,20,21,26,27,28,28a-hexadecahydro-7,21-dihydroxy-3-[(3S,4R)-4-hydroxy-3-methoxycyclohexyl] -16,18-dimethoxy-4,6,12,14,20-pentamethyl-10-(2-propen-1-yl)-, (3R,4E,6S,7S,10R,11E,14S,16S,17R,18R,20R,21R,28aS)- [ACD/Index Name]
131944-48-4 [RN]
missing
PUBCHEM_71316761

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

Density: 1.2±0.1 g/cm3
Boiling Point: 879.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 145.2±6.0 kJ/mol
Flash Point: 485.8±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: 6
#Rule of 5 Violations: 2
ACD/LogP: 3.79
ACD/LogD (pH 5.5): 4.13
ACD/BCF (pH 5.5): 815.54
ACD/KOC (pH 5.5): 4222.90
ACD/LogD (pH 7.4): 4.13
ACD/BCF (pH 7.4): 813.40
ACD/KOC (pH 7.4): 4211.82
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

Click to predict properties on the Chemicalize site


Advertisement