ChemSpider 2D Image | (2R,3R,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl (3S,6a'R,7'S,9'R)-6-bromo-6a',9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxo-1,1',2,2',3',4',5',6',6a',7',9',10'-dodecahydrospiro[indole-3,8'-pyrido[1,2-f]p teridine]-7'-carboxylate | C25H26BrN5O13

(2R,3R,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl (3S,6a'R,7'S,9'R)-6-bromo-6a',9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxo-1,1',2,2',3',4',5',6',6a',7',9',10'-dodecahydrospiro[indole-3,8'-pyrido[1,2-f]p teridine]-7'-carboxylate

  • Molecular FormulaC25H26BrN5O13
  • Average mass684.404 Da
  • Monoisotopic mass683.071045 Da
  • ChemSpider ID2299054

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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

(2R,3R,5R,6S)-2,3,4,5,6-Pentahydroxycyclohexyl (3S,6a'R,7'S,9'R)-6-bromo-6a',9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxo-1,1',2,2',3',4',5',6',6a',7',9',10'-dodecahydrospiro[indole-3,8'-pyrido[1,2-f]p teridine]-7'-carboxylate [ACD/IUPAC Name]
Spiro[3H-indole-3,8'-[8H]pyrido[1,2-f]pteridine]-7'-carboxylic acid, 6-bromo-1,1',2,2',3',4',5',6',6'a,7',9',10'-dodecahydro-6'a,9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxo-, (2R,3R,5R,6S)-2,3,4,5,6-p entahydroxycyclohexyl ester, (3S,6a'R,7'S,9'R)- [ACD/Index Name]
D-myo-Inositol, 4-(6-bromo-1,1',2,2',3',4',5',6',6'a,7',9',10'-dodecahydro-6'a,9'-dihydroxy-9'-methyl-1',2,3',10'-tetraoxospiro(3H-indole-3,8'-(8H)pyrido(1,2-f)pteridine)-7'-carboxylate), (6'aS-(6'aα,7'α,8'α,9'α))-

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

NSC 254240 [DBID]

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

Density: 2.1±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.837
Molar Refractivity: 143.1±0.4 cm3
#H bond acceptors: 18
#H bond donors: 11
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 3
ACD/LogP: -1.38
ACD/LogD (pH 5.5): -2.14
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.62
ACD/LogD (pH 7.4): -2.15
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.62
Polar Surface Area: 288 Å2
Polarizability: 56.7±0.5 10-24cm3
Surface Tension: 146.1±5.0 dyne/cm
Molar Volume: 323.9±5.0 cm3

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