ChemSpider 2D Image | (3S,8R,11S)-13,16,17,18-Tetrahydroxy-11-methyl-5,10-dioxo-19-(2,4,8-trioxo-1,3,4,8-tetrahydropyrimido[4,5-b]quinolin-10(2H)-yl)-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarboxylic acid 13-o xide | C29H36N5O18P

(3S,8R,11S)-13,16,17,18-Tetrahydroxy-11-methyl-5,10-dioxo-19-(2,4,8-trioxo-1,3,4,8-tetrahydropyrimido[4,5-b]quinolin-10(2H)-yl)-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarboxylic acid 13-o xide

  • Molecular FormulaC29H36N5O18P
  • Average mass773.593 Da
  • Monoisotopic mass773.179321 Da
  • ChemSpider ID388462

  • defined stereocentres - 3 of 6 defined stereocentres

More details:

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

(3S,8R,11S)-13,16,17,18-Tetrahydroxy-11-methyl-5,10-dioxo-19-(2,4,8-trioxo-1,3,4,8-tetrahydropyrimido[4,5-b]chinolin-10(2H)-yl)-12,14-dioxa-4,9-diaza-13-phosphanonadecan-1,3,8-tricarbonsäure-13-oxid ( non-preferred name) [German] [ACD/IUPAC Name]
(3S,8R,11S)-13,16,17,18-Tetrahydroxy-11-methyl-5,10-dioxo-19-(2,4,8-trioxo-1,3,4,8-tetrahydropyrimido[4,5-b]quinolin-10(2H)-yl)-12,14-dioxa-4,9-diaza-13-phosphanonadecane-1,3,8-tricarboxylic acid 13-o xide [ACD/IUPAC Name]
Acide (3S,8R,11S) 13-oxyde de 13,16,17,18-tétrahydroxy-11-méthyl-5,10-dioxo-19-(2,4,8-trioxo-1,3,4,8-tétrahydropyrimido[4,5-b]quinoléin-10(2H)-yl)-12,14-dioxa-4,9-diaza-13-phosphanonadécane-1,3,8-tric arboxylique [French] [ACD/IUPAC Name]
Pentitol, 5-O-[[(1S)-2-[[(1R)-1-carboxy-4-[[(1S)-1,3-dicarboxypropyl]amino]-4-oxobutyl]amino]-1-methyl-2-oxoethoxy]hydroxyphosphinyl]-1-deoxy-1-(1,3,4,8-tetrahydro-2,4,8-trioxopyrimido[4,5-b]quinolin- 10(2H)-yl)- [ACD/Index Name]
(2S)-2-[(4R)-4-CARBOXY-4-[(2S)-2-{[HYDROXY((2,3,4-TRIHYDROXY-5-{2,4,8-TRIOXO-1H,3H-PYRIMIDO[4,5-B]QUINOLIN-10-YL}PENTYL)OXY)PHOSPHORYL]OXY}PROPANAMIDO]BUTANAMIDO]PENTANEDIOIC ACID

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

C00876 [DBID]

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

Density: 1.7±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.674
Molar Refractivity: 169.2±0.4 cm3
#H bond acceptors: 23
#H bond donors: 11
#Freely Rotating Bonds: 20
#Rule of 5 Violations: 3
ACD/LogP: -7.14
ACD/LogD (pH 5.5): -12.55
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 1.00
ACD/LogD (pH 7.4): -12.97
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 1.00
Polar Surface Area: 375 Å2
Polarizability: 67.1±0.5 10-24cm3
Surface Tension: 103.9±5.0 dyne/cm
Molar Volume: 450.6±5.0 cm3

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