ChemSpider 2D Image | Largazole | C29H42N4O5S3

Largazole

  • Molecular FormulaC29H42N4O5S3
  • Average mass622.863 Da
  • Monoisotopic mass622.231750 Da
  • ChemSpider ID24747365

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 3 of 3 defined stereocentres

More details:

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1009815-87-5 [RN]
Largazole
Octanethioate de S-{(3E)-4-[(5R,8S,11S)-8-isopropyl-5-méthyl-6,9,13-trioxo-10-oxa-3,17-dithia-7,14,19,20-tétraazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trién-11-yl]-3-butén-1-yle} [French] [ACD/IUPAC Name]
Octanethioic acid, S-[(3E)-4-[(5R,8S,11S)-5-methyl-8-(1-methylethyl)-6,9,13-trioxo-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.12,5]eicosa-2(20),16(19),18-trien-11-yl]-3-buten-1-yl] ester [ACD/Index Name]
S-{(3E)-4-[(5R,8S,11S)-8-Isopropyl-5-methyl-6,9,13-trioxo-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]-3-buten-1-yl} octanethioate [ACD/IUPAC Name]
S-{(3E)-4-[(5R,8S,11S)-8-Isopropyl-5-methyl-6,9,13-trioxo-10-oxa-3,17-dithia-7,14,19,20-tetraazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]-3-buten-1-yl}-octanthioat [German] [ACD/IUPAC Name]
(+)-largazole
S-[(E)-4-[(5R,8S)-5-methyl-6,9,13-trioxo-8-propan-2-yl-10-oxa-3,17-dithia-7,14,19,20-tetrazatricyclo[14.2.1.12,5]icosa-1(18),2(20),16(19)-trien-11-yl]but-3-enyl] octanethioate

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

Density: 1.3±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.633
Molar Refractivity: 168.8±0.5 cm3
#H bond acceptors: 9
#H bond donors: 2
#Freely Rotating Bonds: 12
#Rule of 5 Violations: 1
ACD/LogP: 2.22
ACD/LogD (pH 5.5): 3.91
ACD/BCF (pH 5.5): 549.25
ACD/KOC (pH 5.5): 3182.18
ACD/LogD (pH 7.4): 3.91
ACD/BCF (pH 7.4): 549.26
ACD/KOC (pH 7.4): 3182.24
Polar Surface Area: 206 Å2
Polarizability: 66.9±0.5 10-24cm3
Surface Tension: 51.0±7.0 dyne/cm
Molar Volume: 472.9±7.0 cm3

Click to predict properties on the Chemicalize site


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