ChemSpider 2D Image | (2S,5S,8S,11S,14S,15R)-11-[(2S)-2-Butanyl]-5,8-diisopropyl-2,6,14-trimethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone | C30H49N5O6S

(2S,5S,8S,11S,14S,15R)-11-[(2S)-2-Butanyl]-5,8-diisopropyl-2,6,14-trimethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone

  • Molecular FormulaC30H49N5O6S
  • Average mass607.805 Da
  • Monoisotopic mass607.340332 Da
  • ChemSpider ID552411

  • defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(2S,5S,8S,11S,14S,15R)-11-[(2S)-2-Butanyl]-5,8-diisopropyl-2,6,14-trimethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-dien-4,7,10,13,17-penton [German] [ACD/IUPAC Name]
(2S,5S,8S,11S,14S,15R)-11-[(2S)-2-Butanyl]-5,8-diisopropyl-2,6,14-trimethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone [ACD/IUPAC Name]
(2S,5S,8S,11S,14S,15R)-11-[(2S)-2-Butanyl]-5,8-diisopropyl-2,6,14-triméthyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]hénicosa-1(21),18-diène-4,7,10,13,17-pentone [French] [ACD/IUPAC Name]
12-Oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]heneicosa-1(21),18-diene-4,7,10,13,17-pentone, 2,6,14-trimethyl-5,8-bis(1-methylethyl)-11-[(1S)-1-methylpropyl]-15-propyl-, (2S,5S,8S,11S,14S,15R)- [ACD/Index Name]
(2S,5S,8S,11S,14S,15R)-11-[(2S)-butan-2-yl]-2,6,14-trimethyl-5,8-di(propan-2-yl)-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
11-sec-Butyl-5,8-diisopropyl-2,6,14-trimethyl-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaaza-bicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentaone
12-Oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]heneicosa-1(21),18-diene-4,7,10,13,17-pentone, 2,6,14-trimethyl-5,8-bis(1-methylethyl)-11-[(1R)-1-methylpropyl]-15-propyl-, (2S,5S,8S,11S,14S,15R)- [ACD/Index Name]
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL504230/
rel-(2R,5R,8R,11R,14R,15S)-5,8-diisopropyl-2,6,14-trimethyl-11-[(1S)-1-methylpropyl]-15-propyl-12-oxa-20-thia-3,6,9,16,21-pentaazabicyclo[16.2.1]henicosa-1(21),18-diene-4,7,10,13,17-pentone
Ulongamide F

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

Density: 1.1±0.1 g/cm3
Boiling Point: 878.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.8±3.0 kJ/mol
Flash Point: 485.4±34.3 °C
Index of Refraction: 1.479
Molar Refractivity: 162.0±0.3 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 1.32
ACD/LogD (pH 5.5): 2.02
ACD/BCF (pH 5.5): 20.18
ACD/KOC (pH 5.5): 298.97
ACD/LogD (pH 7.4): 2.02
ACD/BCF (pH 7.4): 20.18
ACD/KOC (pH 7.4): 298.97
Polar Surface Area: 175 Å2
Polarizability: 64.2±0.5 10-24cm3
Surface Tension: 33.4±3.0 dyne/cm
Molar Volume: 571.4±3.0 cm3

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