ChemSpider 2D Image | (2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-2-Butanyl]-3-hydroxy-7-isopropyl-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-8,29-dioxa-14,17,20,23,30-pentaazatricyclo[25.2.1.0~10,14~]triaconta-1(3 0),25-diene-9,15,18,21,24-pentone | C44H67N5O9

(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-2-Butanyl]-3-hydroxy-7-isopropyl-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-8,29-dioxa-14,17,20,23,30-pentaazatricyclo[25.2.1.010,14]triaconta-1(3 0),25-diene-9,15,18,21,24-pentone

  • Molecular FormulaC44H67N5O9
  • Average mass810.031 Da
  • Monoisotopic mass809.493896 Da
  • ChemSpider ID17249746

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 10 defined stereocentres

More details:

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

(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-2-Butanyl]-3-hydroxy-7-isopropyl-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-8,29-dioxa-14,17,20,23,30-pentaazatricyclo[25.2.1.010,14]triaconta-1(3 0),25-dien-9,15,18,21,24-penton [German] [ACD/IUPAC Name]
(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-2-Butanyl]-3-hydroxy-7-isopropyl-22-(4-methoxybenzyl)-2,5,17,19,20,25-hexamethyl-8,29-dioxa-14,17,20,23,30-pentaazatricyclo[25.2.1.010,14]triaconta-1(3 0),25-diene-9,15,18,21,24-pentone [ACD/IUPAC Name]
(2S,3S,5S,7S,10S,16S,19S,22S,25E,27S)-16-[(2S)-2-Butanyl]-3-hydroxy-7-isopropyl-22-(4-méthoxybenzyl)-2,5,17,19,20,25-hexaméthyl-8,29-dioxa-14,17,20,23,30-pentaazatricyclo[25.2.1.010,14]triaconta-1(3 0),25-diène-9,15,18,21,24-pentone [French] [ACD/IUPAC Name]
12,9-Nitrilo-1H,3H-pyrrolo[2,1-c][1,19,4,7,10,13]dioxatetraazacyclohexacosine-1,15,18,21,24-pentone, 4,5,6,7,8,11,12,16,17,19,20,22,23,26,27,28,28a-heptadecahydro-7-hydroxy-17-[(4-methoxyphenyl)methyl ]-5,8,14,19,20,22-hexamethyl-3-(1-methylethyl)-23-[(1S)-1-methylpropyl]-, (3S,5S,7S,8S,12S,13E,17S,20S,23S,28aS)- [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: 979.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 149.5±3.0 kJ/mol
Flash Point: 546.0±34.3 °C
Index of Refraction: 1.582
Molar Refractivity: 220.4±0.5 cm3
#H bond acceptors: 14
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 2.73
ACD/LogD (pH 5.5): 3.18
ACD/BCF (pH 5.5): 147.81
ACD/KOC (pH 5.5): 1176.53
ACD/LogD (pH 7.4): 3.27
ACD/BCF (pH 7.4): 179.17
ACD/KOC (pH 7.4): 1426.12
Polar Surface Area: 167 Å2
Polarizability: 87.4±0.5 10-24cm3
Surface Tension: 42.5±7.0 dyne/cm
Molar Volume: 659.9±7.0 cm3

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