ChemSpider 2D Image | anthramycin | C16H17N3O4

anthramycin

  • Molecular FormulaC16H17N3O4
  • Average mass315.324 Da
  • Monoisotopic mass315.121918 Da
  • ChemSpider ID23207691

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 2 of 2 defined stereocentres

More details:

Featured data source
The Merck Index Online

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

(2E)-3-[(11R,11aS)-9,11-Dihydroxy-8-methyl-5-oxo-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]acrylamid [German] [ACD/IUPAC Name]
(2E)-3-[(11R,11aS)-9,11-Dihydroxy-8-methyl-5-oxo-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]acrylamide [ACD/IUPAC Name]
(2E)-3-[(11R,11aS)-9,11-Dihydroxy-8-méthyl-5-oxo-5,10,11,11a-tétrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazépin-2-yl]acrylamide [French] [ACD/IUPAC Name]
(2E)-3-[(11R,11aS)-9,11-dihydroxy-8-methyl-5-oxo-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]prop-2-enamide
0WZD9Y66WN
2-Propenamide, 3-[(11R,11aS)-5,10,11,11a-tetrahydro-9,11-dihydroxy-8-methyl-5-oxo-1H-pyrrolo[2,1-c][1,4]benzodiazepin-2-yl]-, (2E)- [ACD/Index Name]
anthramycin [USAN] [Wiki]
3-(9,11-Dihydroxy-8-methyl-5-oxo-5,10,11,11a-tetrahydro-1H-benzo[e]pyrrolo[1,2-a][1,4]diazepin-2-yl)-acrylamide
antramycin [INN]
Ro 5-9000
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

2186 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of pyrrolobenzodiazepines that is (11aS)-5,10,11,11a-tetrahydro-1H-pyrrolo[2,1-c][1,4]benzodiazepine substituted at positions 2, 5, 8, 9 and 11R by a (1E)-3-amino-3-oxoprop-1-en- 1-yl, oxo, methyl, hydroxy and hydroxy groups, respectively. It is a natural product isolated from Streptomyces refuineus subsp. thermotolerans. ChEBI CHEBI:40699

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

Density: 1.5±0.1 g/cm3
Boiling Point: 679.9±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.2 mmHg at 25°C
Enthalpy of Vaporization: 104.8±3.0 kJ/mol
Flash Point: 365.0±31.5 °C
Index of Refraction: 1.723
Molar Refractivity: 83.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 5
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -1.88
ACD/LogD (pH 5.5): -0.94
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.34
ACD/LogD (pH 7.4): -0.94
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 7.32
Polar Surface Area: 116 Å2
Polarizability: 32.9±0.5 10-24cm3
Surface Tension: 85.0±5.0 dyne/cm
Molar Volume: 209.5±5.0 cm3

Click to predict properties on the Chemicalize site


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