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ChemSpider 2D Image | (12S,13S)-9-Deoxy-12,13-epoxy-12,13-dihydro-9-oxoleucomycin V 3-Acetate 4H-(3-Methylbutanoate) | C42H67NO16

(12S,13S)-9-Deoxy-12,13-epoxy-12,13-dihydro-9-oxoleucomycin V 3-Acetate 4H-(3-Methylbutanoate)

  • Molecular FormulaC42H67NO16
  • Average mass841.979 Da
  • Monoisotopic mass841.445984 Da
  • ChemSpider ID4938568

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 15 of 17 defined stereocentres

More details:

Date of deprecation: 17:33, May 5, 2016
Reason for deprecation: Deprecate record: 2 undefined stereocentres

If you believe this record was deprecated in error, please use the Comment on this record button to contact the ChemSpider team.

Common reasons for deprecation are:
  • Chemically impossible structures (eg. incorrect valence atoms)
  • Lack of any linking data sources
  • Poor depiction of a structure that is already in ChemSpider

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

(12S,13S)-9-Deoxy-12,13-epoxy-12,13-dihydro-9-oxoleucomycin V 3-Acetate 4H-(3-Methylbutanoate)
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(3R,7R,8S,9S,10R,12R,14E)-7-Acetoxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydr oxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate [ACD/IUPAC Name]
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(3R,7R,8S,9S,10R,12R,14E)-7-Acetoxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydr oxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl-3-methylbutanoat [German] [ACD/IUPAC Name]
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(3R,7R,8S,9S,10R,12R,14E)-7-Acetoxy-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-hydroxy-2-methyltetrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-dimethyltetrahydro-2H-pyran-3-yl 3-methylbutanoate (non-preferred name)
3-Méthylbutanoate de (2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(3R,7R,8S,9S,10R,12R,14E)-7-acétoxy-8-méthoxy-3,12-diméthyl-5,13-dioxo-10-(2-oxoéthyl)-4,17-dioxabicyclo[14.1.0]heptadéc-14-én-9-yl]oxy}-4-( diméthylamino)-5-hydroxy-2-méthyltétrahydro-2H-pyran-3-yl]oxy}-4-hydroxy-2,4-diméthyltétrahydro-2H-pyran-3-yle [French] [ACD/IUPAC Name]
4564-87-8 [RN]
(2S,3S,4R,6S)-6-{[(2R,3S,4R,5R,6S)-6-{[(3R,7R,8S,9S,10R,12R,14E)-7-(acetyloxy)-8-methoxy-3,12-dimethyl-5,13-dioxo-10-(2-oxoethyl)-4,17-dioxabicyclo[14.1.0]heptadec-14-en-9-yl]oxy}-4-(dimethylamino)-5-
carbomicina [Spanish] [INN]
Carbomycin [INN] [Wiki]
Carbomycin A
More...

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

M 4209 [DBID]
AI3-50160 [DBID]
M-4209 [DBID]
NSC 51001 [DBID]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 892.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 147.3±6.0 kJ/mol
Flash Point: 493.4±34.3 °C
Index of Refraction: 1.535
Molar Refractivity: 211.3±0.4 cm3
#H bond acceptors: 17
#H bond donors: 2
#Freely Rotating Bonds: 14
#Rule of 5 Violations: 2
ACD/LogP: 2.40
ACD/LogD (pH 5.5): 0.53
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 7.07
ACD/LogD (pH 7.4): 2.06
ACD/BCF (pH 7.4): 18.75
ACD/KOC (pH 7.4): 240.35
Polar Surface Area: 215 Å2
Polarizability: 83.8±0.5 10-24cm3
Surface Tension: 51.5±5.0 dyne/cm
Molar Volume: 678.4±5.0 cm3

Click to predict properties on the Chemicalize site


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