ChemSpider 2D Image | (2S)-1-{[(2R,3R,6S)-2-Hydroxy-6-{(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxo-3 ,5,7,15,19-docosapentaen-1-yl}-3-methyltetrahydro-2H-pyran-2-yl](oxo)acetyl}-2-piperidinecarboxylic acid | C53H83NO14

(2S)-1-{[(2R,3R,6S)-2-Hydroxy-6-{(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxo-3 ,5,7,15,19-docosapentaen-1-yl}-3-methyltetrahydro-2H-pyran-2-yl](oxo)acetyl}-2-piperidinecarboxylic acid

  • Molecular FormulaC53H83NO14
  • Average mass958.224 Da
  • Monoisotopic mass957.581360 Da
  • ChemSpider ID57580382

  • 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

(2S)-1-{[(2R,3R,6S)-2-Hydroxy-6-{(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxo-3 ,5,7,15,19-docosapentaen-1-yl}-3-methyltetrahydro-2H-pyran-2-yl](oxo)acetyl}-2-piperidincarbonsäure [German] [ACD/IUPAC Name]
(2S)-1-{[(2R,3R,6S)-2-Hydroxy-6-{(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-2,13-dimethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxo-3 ,5,7,15,19-docosapentaen-1-yl}-3-methyltetrahydro-2H-pyran-2-yl](oxo)acetyl}-2-piperidinecarboxylic acid [ACD/IUPAC Name]
2-Piperidinecarboxylic acid, 1-[1,2-dioxo-2-[(2R,3R,6S)-tetrahydro-2-hydroxy-6-[(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-2,13-dim ethoxy-3,9,11,15,17,21-hexamethyl-12,18-dioxo-3,5,7,15,19-docosapentaen-1-yl]-3-methyl-2H-pyran-2-yl]ethyl]-, (2S)- [ACD/Index Name]
Acide (2S)-1-{2-[(2R,3R,6S)-2-hydroxy-6-{(2S,3E,5E,7E,9S,11R,13R,14R,15E,17R,19E,21R)-14-hydroxy-22-[(1S,3R,4R)-4-(2-hydroxyéthoxy)-3-méthoxycyclohexyl]-2,13-diméthoxy-3,9,11,15,17,21-hexaméthyl-12,18 -dioxo-3,5,7,15,19-docosapentaén-1-yl}-3-méthyltétrahydro-2H-pyran-2-yl]-2-oxoacétyl}-2-pipéridinecarboxylique [French] [ACD/IUPAC Name]
(2S)?-1-?[2-?oxo-?2-?[(2R,?3R,?6S)?-?tetrahydro-?2-?hydroxy-?6-?[(2S,?3E,?5E,?7E,?9S,?11R,?13R,?14R,?15E,?17R,?19E,?21R)?-?14-?hydroxy-?22-?[(1S,?3R,?4R)?-?4-?(2-?hydroxyethoxy)?-?3-?methoxycyclohexyl]?-?2,?13-?dimethoxy-?3,?9,?11,?15,?17,?21-?hexamethyl-?12,?18-?dioxo-?3,?5,?7,?15,?19-?docosapentaen-?1-?yl]?-?3-?methyl-?2H-?pyran-?2-?yl]?acetyl]?-?2-?Piperidinecarboxylic acid
1062122-63-7 [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: 987.2±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 163.1±6.0 kJ/mol
Flash Point: 550.9±37.1 °C
Index of Refraction: 1.550
Molar Refractivity: 259.5±0.4 cm3
#H bond acceptors: 15
#H bond donors: 4
#Freely Rotating Bonds: 27
#Rule of 5 Violations: 2
ACD/LogP: 4.53
ACD/LogD (pH 5.5): 2.84
ACD/BCF (pH 5.5): 24.93
ACD/KOC (pH 5.5): 82.26
ACD/LogD (pH 7.4): 1.45
ACD/BCF (pH 7.4): 1.01
ACD/KOC (pH 7.4): 3.35
Polar Surface Area: 216 Å2
Polarizability: 102.9±0.5 10-24cm3
Surface Tension: 52.1±5.0 dyne/cm
Molar Volume: 814.0±5.0 cm3

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