ChemSpider 2D Image | (1S,2'S,3a'R,10a'S)-2,10'-Dioxo-1',3,3a',4,10',10a'-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pentaleno[1,2-b]naphthalen]-2'-yl 2-amino-2-deoxy-beta-D-glucopyranoside | C31H31NO7

(1S,2'S,3a'R,10a'S)-2,10'-Dioxo-1',3,3a',4,10',10a'-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pentaleno[1,2-b]naphthalen]-2'-yl 2-amino-2-deoxy-β-D-glucopyranoside

  • Molecular FormulaC31H31NO7
  • Average mass529.580 Da
  • Monoisotopic mass529.210022 Da
  • ChemSpider ID4450281

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(1S,2'S,3a'R,10a'S)-2,10'-Dioxo-1',3,3a',4,10',10a'-hexahydro-2H,2'H-spiro[naphthalene-1,3'-pentaleno[1,2-b]naphthalen]-2'-yl 2-amino-2-deoxy-β-D-glucopyranoside [ACD/IUPAC Name]
2'-[(2-amino-2-deoxy-b-D-gulopyranosyl)oxy]-1,1',2',3'a,4,10'a-hexahydro-,(2'R,3'as,10'ar)-(9ci)spiro[naphthalene-2(3H),3'(10'H)-pentaleno[1,2-b]naphthalene]-3,10'-dione
Spiro[naphthalene-1(2H),3'(10'H)-pentaleno[1,2-b]naphthalene]-2,10'-dione, 2'-[(2-amino-2-deoxy-β-D-glucopyranosyl)oxy]-1',2',3,3'a,4,10'a-hexahydro-, (1S,2'S,3a'R,10a'S)- [ACD/Index Name]
DDI
SPIRO[NAPHTHALENE-2(3H),3'(10'H)-PENTALENO[1,2-B]NAPHTHALENE]-3,10'-DIONE, 2'-[(2-AMINO-2-DEOXY-B-D-GULOPYRANOSYL)OXY]-1,1',2',3'A,4,10'A-HEXAHYDRO-,(2'R,3'AS,10'AR)-(9CI)

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

Density: 1.5±0.1 g/cm3
Boiling Point: 779.5±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.8 mmHg at 25°C
Enthalpy of Vaporization: 119.0±3.0 kJ/mol
Flash Point: 425.3±32.9 °C
Index of Refraction: 1.726
Molar Refractivity: 142.1±0.4 cm3
#H bond acceptors: 8
#H bond donors: 5
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 2
ACD/LogP: 4.57
ACD/LogD (pH 5.5): 0.72
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.73
ACD/LogD (pH 7.4): 2.39
ACD/BCF (pH 7.4): 23.06
ACD/KOC (pH 7.4): 177.65
Polar Surface Area: 139 Å2
Polarizability: 56.3±0.5 10-24cm3
Surface Tension: 81.5±5.0 dyne/cm
Molar Volume: 357.4±5.0 cm3

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