ChemSpider 2D Image | Jadomycin B | C30H31NO9

Jadomycin B

  • Molecular FormulaC30H31NO9
  • Average mass549.568 Da
  • Monoisotopic mass549.199890 Da
  • ChemSpider ID58170889

  • defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1S)-1-[(2S)-2-Butanyl]-7-hydroxy-5-methyl-2,8,13-trioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridin-12-yl 2,6-dideoxy-α-L-ribo-hexopyranoside [ACD/IUPAC Name]
(1S)-1-[(2S)-2-Butanyl]-7-hydroxy-5-methyl-2,8,13-trioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridin-12-yl-2,6-didesoxy-α-L-ribo-hexopyranosid [German] [ACD/IUPAC Name]
149633-99-8 [RN]
2,6-Didésoxy-α-L-ribo-hexopyranoside de (1S)-1-[(2S)-2-butanyl]-7-hydroxy-5-méthyl-2,8,13-trioxo-1,2,8,13-tétrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phénanthridin-12-yle [French] [ACD/IUPAC Name]
8H-Benz[b]oxazolo[3,2-f]phenanthridine-2,8,13(1H,3aH)-trione, 12-[(2,6-dideoxy-α-L-ribo-hexopyranosyl)oxy]-7-hydroxy-5-methyl-1-[(1S)-1-methylpropyl]-, (1S)- [ACD/Index Name]
Jadomycin B
(1S)-1-[(2S)-butan-2-yl]-7-hydroxy-5-methyl-2,8,13-trioxo-1,2,8,13-tetrahydro-3aH-benzo[b][1,3]oxazolo[3,2-f]phenanthridin-12-yl 2,6-dideoxy-α-L-ribo-hexopyranoside
  • Miscellaneous

    • Chemical Class:

      A jadomycin that is jadomycin A in which the phenolic hydroxy group at position 12 has been converted to the corresponding 2,6-dideoxy-alpha-L-ribo-h; exopyranoside, isolated from Streptomyces venezue lae. It exists as a diastereoisomeric mixture consisting of both 3aS and 3aR isomers. ChEBI https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:31738
      A jadomycin that is jadomycin A in which the phenolic hydroxy group at position 12 has been converted to the corresponding 2,6-dideoxy-alpha-L-ribo-hexopyranoside, isolated from Streptomyces venezuela e. It exists as a diastereoisomeric mixture consisting of both 3aS and 3aR isomers. ChEBI CHEBI:31738

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

Density: 1.5±0.1 g/cm3
Boiling Point: 842.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.3 mmHg at 25°C
Enthalpy of Vaporization: 128.2±3.0 kJ/mol
Flash Point: 463.0±34.3 °C
Index of Refraction: 1.683
Molar Refractivity: 140.0±0.4 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 4.18
ACD/LogD (pH 5.5): 3.22
ACD/BCF (pH 5.5): 164.63
ACD/KOC (pH 5.5): 1341.57
ACD/LogD (pH 7.4): 3.09
ACD/BCF (pH 7.4): 120.76
ACD/KOC (pH 7.4): 984.07
Polar Surface Area: 143 Å2
Polarizability: 55.5±0.5 10-24cm3
Surface Tension: 76.4±5.0 dyne/cm
Molar Volume: 369.2±5.0 cm3

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