Found 1 result

Search term: UPCFDQLGZODPFB-BXJZLCHMSA-N (Found by InChIKey (full match))
ChemSpider 2D Image | (3S,6Z,9S,12R,16S)-6-Ethylidene-3,12-diisopropyl-16-[(1E)-4-sulfanyl-1-buten-1-yl]-9-(sulfanylmethyl)-1-oxa-4,7,10-triazacyclohexadecane-2,5,8,11,14-pentone | C25H39N3O6S2

(3S,6Z,9S,12R,16S)-6-Ethylidene-3,12-diisopropyl-16-[(1E)-4-sulfanyl-1-buten-1-yl]-9-(sulfanylmethyl)-1-oxa-4,7,10-triazacyclohexadecane-2,5,8,11,14-pentone

  • Molecular FormulaC25H39N3O6S2
  • Average mass541.724 Da
  • Monoisotopic mass541.228027 Da
  • ChemSpider ID25050099

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3S,6Z,9S,12R,16S)-6-Ethyliden-3,12-diisopropyl-16-[(1E)-4-sulfanyl-1-buten-1-yl]-9-(sulfanylmethyl)-1-oxa-4,7,10-triazacyclohexadecan-2,5,8,11,14-penton [German] [ACD/IUPAC Name]
(3S,6Z,9S,12R,16S)-6-Ethylidene-3,12-diisopropyl-16-[(1E)-4-sulfanyl-1-buten-1-yl]-9-(sulfanylmethyl)-1-oxa-4,7,10-triazacyclohexadecane-2,5,8,11,14-pentone [ACD/IUPAC Name]
(3S,6Z,9S,12R,16S)-6-Éthylidène-3,12-diisopropyl-16-[(1E)-4-sulfanyl-1-butén-1-yl]-9-(sulfanylméthyl)-1-oxa-4,7,10-triazacyclohexadécane-2,5,8,11,14-pentone [French] [ACD/IUPAC Name]
1-Oxa-4,7,10-triazacyclohexadecane-2,5,8,11,14-pentone, 6-ethylidene-16-[(1E)-4-mercapto-1-buten-1-yl]-9-(mercaptomethyl)-3,12-bis(1-methylethyl)-, (3S,6Z,9S,12R,16S)- [ACD/Index Name]
Istodax [Trade name]
Romidepsin [INN] [USAN] [Wiki]

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

FK-228 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 874.3±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 127.1±3.0 kJ/mol
Flash Point: 482.5±34.3 °C
Index of Refraction: 1.541
Molar Refractivity: 147.1±0.3 cm3
#H bond acceptors: 9
#H bond donors: 3
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 0.88
ACD/LogD (pH 5.5): 1.20
ACD/BCF (pH 5.5): 4.83
ACD/KOC (pH 5.5): 107.40
ACD/LogD (pH 7.4): 1.19
ACD/BCF (pH 7.4): 4.73
ACD/KOC (pH 7.4): 105.30
Polar Surface Area: 208 Å2
Polarizability: 58.3±0.5 10-24cm3
Surface Tension: 42.8±3.0 dyne/cm
Molar Volume: 468.5±3.0 cm3

Click to predict properties on the Chemicalize site


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