ChemSpider 2D Image | Clorobiocin | C35H37ClN2O11

Clorobiocin

  • Molecular FormulaC35H37ClN2O11
  • Average mass697.128 Da
  • Monoisotopic mass696.208618 Da
  • ChemSpider ID66286

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(3R,4S,5R,6S)-6-[(8-Chlor-2-hydroxy-3-{[4-hydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]amino}-4-oxo-4H-chromen-7-yl)oxy]-5-hydroxy-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl-5-methyl-1H-pyrrol-2-carbo xylat [German] [ACD/IUPAC Name]
(3R,4S,5R,6S)-6-[(8-Chloro-2-hydroxy-3-{[4-hydroxy-3-(3-methyl-2-buten-1-yl)benzoyl]amino}-4-oxo-4H-chromen-7-yl)oxy]-5-hydroxy-3-methoxy-2,2-dimethyltetrahydro-2H-pyran-4-yl 5-methyl-1H-pyrrole-2-car boxylate [ACD/IUPAC Name]
5-Méthyl-1H-pyrrole-2-carboxylate de (3R,4S,5R,6S)-6-[(8-chloro-2-hydroxy-3-{[4-hydroxy-3-(3-méthyl-2-butén-1-yl)benzoyl]amino}-4-oxo-4H-chromén-7-yl)oxy]-5-hydroxy-3-méthoxy-2,2-diméthyltétrahydro-2H -pyran-4-yle [French] [ACD/IUPAC Name]
Chlorobiocin
Clorobiocin [Wiki]
18 631 R.P.
18631 RP
1H-Pyrrole-2-carboxylic acid, 5-methyl-, 3'-ester with N-(8-chloro-7-((6-deoxy-5-C-methyl-4-O-methyl-α-L-lyxo-hexopyranosyl)oxy)-4-hydroxy-2-oxo-2H-1-benzopyran-3-yl)-4-hydroxy-3-(3-methyl-2-butenyl)benzamide
39868-96-7 [RN]
5-Methyl-1H-pyrrole-2-carboxylic acid (3R,4S,5R,6S)-6-[8-chloro-4-hydroxy-3-({1-[4-hydroxy-3-(3-methyl-but-2-enyl)-phenyl]-methanoyl}-amino)-2-oxo-2H-1-benzopyran-7-yloxy]-5-hydroxy-3-methoxy-2,2-dimethyl-tetrahydro-pyran-4-yl ester
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS032096 [DBID]
AIDS-032096 [DBID]
C12032 [DBID]
NSC 227186 [DBID]
NSC227186 [DBID]
RP 18631 [DBID]

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

Density: 1.5±0.1 g/cm3
Boiling Point: 893.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 136.1±3.0 kJ/mol
Flash Point: 494.4±34.3 °C
Index of Refraction: 1.657
Molar Refractivity: 175.2±0.4 cm3
#H bond acceptors: 13
#H bond donors: 5
#Freely Rotating Bonds: 10
#Rule of 5 Violations: 3
ACD/LogP: 4.49
ACD/LogD (pH 5.5): 3.20
ACD/BCF (pH 5.5): 93.65
ACD/KOC (pH 5.5): 474.63
ACD/LogD (pH 7.4): 1.41
ACD/BCF (pH 7.4): 1.49
ACD/KOC (pH 7.4): 7.56
Polar Surface Area: 186 Å2
Polarizability: 69.4±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 476.2±5.0 cm3

Click to predict properties on the Chemicalize site


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