ChemSpider 2D Image | (1S,4S,5E,7Z,8E,10S,19E,21R,22E)-7-Ethylidene-6,9,19,22-tetrahydroxy-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricosa-5,8,16,19,22-pentaen-3-one | C24H36N4O6S2

(1S,4S,5E,7Z,8E,10S,19E,21R,22E)-7-Ethylidene-6,9,19,22-tetrahydroxy-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricosa-5,8,16,19,22-pentaen-3-one

  • Molecular FormulaC24H36N4O6S2
  • Average mass540.696 Da
  • Monoisotopic mass540.207642 Da
  • ChemSpider ID58829633

  • 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

(1S,4S,5E,7Z,8E,10S,19E,21R,22E)-7-Ethyliden-6,9,19,22-tetrahydroxy-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricosa-5,8,16,19,22-pentaen-3-on [German] [ACD/IUPAC Name]
(1S,4S,5E,7Z,8E,10S,19E,21R,22E)-7-Ethylidene-6,9,19,22-tetrahydroxy-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricosa-5,8,16,19,22-pentaen-3-one [ACD/IUPAC Name]
(1S,4S,5E,7Z,8E,10S,19E,21R,22E)-7-Éthylidène-6,9,19,22-tétrahydroxy-4,21-diisopropyl-2-oxa-12,13-dithia-5,8,20,23-tétraazabicyclo[8.7.6]tricosa-5,8,16,19,22-pentaén-3-one [French] [ACD/IUPAC Name]
2-Oxa-12,13-dithia-5,8,20,23-tetraazabicyclo[8.7.6]tricosa-5,8,16,19,22-pentaen-3-one, 7-ethylidene-6,9,19,22-tetrahydroxy-4,21-bis(1-methylethyl)-, (1S,4S,5E,7Z,8E,10S,19E,21R,22E)- [ACD/Index Name]
128517-07-7 [RN]
CX3T89XQBK
Romidepsin [INN] [USAN] [Wiki]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 830.0±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 137.2±6.0 kJ/mol
Flash Point: 455.8±37.1 °C
Index of Refraction: 1.625
Molar Refractivity: 140.6±0.5 cm3
#H bond acceptors: 10
#H bond donors: 4
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 2
ACD/LogP: 1.30
ACD/LogD (pH 5.5): 0.97
ACD/BCF (pH 5.5): 2.45
ACD/KOC (pH 5.5): 48.23
ACD/LogD (pH 7.4): 0.35
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.78
Polar Surface Area: 207 Å2
Polarizability: 55.7±0.5 10-24cm3
Surface Tension: 50.3±7.0 dyne/cm
Molar Volume: 397.8±7.0 cm3

Click to predict properties on the Chemicalize site


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