Deprecated ChemSpider Record

You have reached the page for a ChemSpider record that has been deprecated.

This page is not active and is only accessible by directly using this URL. If you have been directed here from another website or database please notify the administrator of that resource. See below for more details.

ChemSpider 2D Image | (1'R,4'S,10'E,12'S,13'S,14'E,16'E,21'R)-6-sec-Butyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-L-lyxo-hexopyranosyl]-L-threo-hexopyranoside | C49H75NO13

(1'R,4'S,10'E,12'S,13'S,14'E,16'E,21'R)-6-sec-Butyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-L-lyxo-hexopyranosyl]-L-threo-hexopyranoside

  • Molecular FormulaC49H75NO13
  • Average mass886.119 Da
  • Monoisotopic mass885.523865 Da
  • ChemSpider ID21442048

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 20 defined stereocentres

More details:

Date of deprecation: 12:11, Jul 7, 2017
Reason for deprecation: Deprecate record: 10 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

(1'R,4'S,10'E,12'S,13'S,14'E,16'E,21'R)-6-sec-Butyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22 ]tetraen]-12'-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-L-lyxo-hexopyranosyl]-L-threo-hexopyranoside [ACD/IUPAC Name]
(1'R,4'S,10'E,12'S,13'S,14'E,16'E,21'R)-6-sec-Butyl-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pentacosa[10,14,16,22]tetraen]-12'-yl 2,6-dideoxy-3-O-methyl-4-O-[2,4,6-trideoxy-3-O-methyl-4-(methylamino)-L-lyxo-hexopyranosyl]-L-threo-hexopyranoside
119791-41-2 [RN]
123997-28-4 [RN]

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

Density: 1.2±0.1 g/cm3
Boiling Point: 935.0±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 154.3±6.0 kJ/mol
Flash Point: 519.3±34.3 °C
Index of Refraction: 1.566
Molar Refractivity: 237.4±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 3
ACD/LogP: 6.84
ACD/LogD (pH 5.5): 3.47
ACD/BCF (pH 5.5): 52.53
ACD/KOC (pH 5.5): 91.83
ACD/LogD (pH 7.4): 4.99
ACD/BCF (pH 7.4): 1769.48
ACD/KOC (pH 7.4): 3093.16
Polar Surface Area: 162 Å2
Polarizability: 94.1±0.5 10-24cm3
Surface Tension: 50.5±5.0 dyne/cm
Molar Volume: 727.9±5.0 cm3

Click to predict properties on the Chemicalize site


Advertisement