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ChemSpider 2D Image | (1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(3-Amino-3,6-dideoxy-alpha-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21 ,25,27,29,31-hexaene-36-carboxylic acid | C47H75NO17

(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(3-Amino-3,6-dideoxy-α-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21 ,25,27,29,31-hexaene-36-carboxylic acid

  • Molecular FormulaC47H75NO17
  • Average mass926.095 Da
  • Monoisotopic mass925.503479 Da
  • ChemSpider ID10468627

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 19 defined stereocentres

More details:

Date of deprecation: 14:00, Jan 24, 2019
Reason for deprecation: Deprecate record: 9 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

(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(3-Amino-3,6-dideoxy-α-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21 ,25,27,29,31-hexaene-36-carboxylic acid [ACD/IUPAC Name]
(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(3-Amino-3,6-didesoxy-α-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,2 1,25,27,29,31-hexaen-36-carbonsäure [German] [ACD/IUPAC Name]
14,39-Dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid, 33-[(3-amino-3,6-dideoxy-α-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-, (1 S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)- [ACD/Index Name]
Acide (1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(3-amino-3,6-didésoxy-α-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-triméthyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriacont a-19,21,25,27,29,31-hexaène-36-carboxylique [French] [ACD/IUPAC Name]
(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-(((2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyltetrahydro-2H-pyran-2-yl)oxy)-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(3-amino-3,6-dideoxy-α-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21
(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-[(3-amino-3,6-dideoxy-α-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
(1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-33-{[(2S,3S,4S,5S,6R)-4-amino-3,5-dihydroxy-6-methyloxan-2-yl]oxy}-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid
,25,27,29,31-hexaene-36-carboxylic acid
14,39-dioxabicyclo[33.3.1]nonatriaconta-19,21,25,27,29,31-hexaene-36-carboxylic acid, 33-[(3-amino-3,6-dideoxy-α-D-mannopyranosyl)oxy]-1,3,4,7,9,11,17,37-octahydroxy-15,16,18-trimethyl-13-oxo-, (1S,15S,16R,17R,18S,19E,21E,25E,27E,29E,31E)-
More...

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

12153125 [DBID]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1132.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 188.5±6.0 kJ/mol
Flash Point: 638.5±34.3 °C
Index of Refraction: 1.607
Molar Refractivity: 240.3±0.4 cm3
#H bond acceptors: 18
#H bond donors: 13
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: 1.81
ACD/LogD (pH 5.5): -1.88
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -1.95
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 320 Å2
Polarizability: 95.3±0.5 10-24cm3
Surface Tension: 70.7±5.0 dyne/cm
Molar Volume: 696.1±5.0 cm3

Click to predict properties on the Chemicalize site


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