ChemSpider 2D Image | (2R,8R,11S,12R,15S,18S,24S)-8,24-Dibenzyl-15-[(2S)-2-butanyl]-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptaazapentacyclo[25.2.1.1~11,14~.0~2,6~.0~18,22~]hentriaconta-1(30),14(31),27-triene-7,10,17 ,23,26-pentone | C41H49N7O6S

(2R,8R,11S,12R,15S,18S,24S)-8,24-Dibenzyl-15-[(2S)-2-butanyl]-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptaazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17 ,23,26-pentone

  • Molecular FormulaC41H49N7O6S
  • Average mass767.936 Da
  • Monoisotopic mass767.346497 Da
  • ChemSpider ID30654642

  • defined stereocentres - 7 of 8 defined stereocentres

More details:

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

(2R,8R,11S,12R,15S,18S,24S)-8,24-Dibenzyl-15-[(2S)-2-butanyl]-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptaazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-trien-7,10,17, 23,26-penton [German] [ACD/IUPAC Name]
(2R,8R,11S,12R,15S,18S,24S)-8,24-Dibenzyl-15-[(2S)-2-butanyl]-12-methyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptaazapentacyclo[25.2.1.111,14.02,6.018,22]hentriaconta-1(30),14(31),27-triene-7,10,17 ,23,26-pentone [ACD/IUPAC Name]
(2R,8R,11S,12R,15S,18S,24S)-8,24-Dibenzyl-15-[(2S)-2-butanyl]-12-méthyl-13-oxa-29-thia-6,9,16,22,25,30,31-heptaazapentacyclo[25.2.1.111,14.02,6.018,22]héntriaconta-1(30),14(31),27-triène-7,10,17 ,23,26-pentone [French] [ACD/IUPAC Name]
9,12:24,27-Dinitrilo-13H-dipyrrolo[2,1-f:2',1'-p][1,14,4,7,10,17,20]oxathiapentaazacyclotricosine-5,8,15,20,23(14H)-pentone, 1,2,3,6,7,9,10,15a,16,17,18,21,22,27a-tetradecahydro-10-methyl-13-[(1S)-1-m ethylpropyl]-6,21-bis(phenylmethyl)-, (6R,9S,10R,13S,15aS,21S,27aR)- [ACD/Index Name]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1051.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 154.2±3.0 kJ/mol
Flash Point: 589.6±34.3 °C
Index of Refraction: 1.703
Molar Refractivity: 209.8±0.5 cm3
#H bond acceptors: 13
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 0.29
ACD/LogD (pH 5.5): 1.70
ACD/BCF (pH 5.5): 11.45
ACD/KOC (pH 5.5): 198.86
ACD/LogD (pH 7.4): 1.70
ACD/BCF (pH 7.4): 11.51
ACD/KOC (pH 7.4): 199.95
Polar Surface Area: 191 Å2
Polarizability: 83.2±0.5 10-24cm3
Surface Tension: 58.4±7.0 dyne/cm
Molar Volume: 540.9±7.0 cm3

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