ChemSpider 2D Image | (7E,9R,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-Pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.0~5,27~]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26 ,28-tetrone | C35H45NO10

(7E,9R,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-Pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26 ,28-tetrone

  • Molecular FormulaC35H45NO10
  • Average mass639.732 Da
  • Monoisotopic mass639.304321 Da
  • ChemSpider ID30791095

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(7E,9R,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-Pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaen-6,22,26, 28-tetron [German] [ACD/IUPAC Name]
(7E,9R,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-Pentahydroxy-9-(hydroxymethyl)-3,7,11,13,15,17,21-heptamethyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaene-6,22,26 ,28-tetrone [ACD/IUPAC Name]
(7E,9R,10S,11R,12R,13R,14R,15R,16S,17S,18E,20Z)-4,10,12,14,16-Pentahydroxy-9-(hydroxyméthyl)-3,7,11,13,15,17,21-heptaméthyl-23-azatricyclo[22.3.1.05,27]octacosa-1(27),2,4,7,18,20,24-heptaène-6,22,26 ,28-tétrone [French] [ACD/IUPAC Name]
3,25-Methano-1H-4-benzazacyclotricosine-1,5,21,26(4H,10H)-tetrone, 11,12,13,14,15,16,17,18-octahydro-11,13,15,17,22-pentahydroxy-18-(hydroxymethyl)-6,10,12,14,16,20,23-heptamethyl-, (6Z,8E,10S,11S,12R ,13R,14R,15R,16R,17S,18R,19E)- [ACD/Index Name]
Protorifamycin I

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

Density: 1.3±0.1 g/cm3
Boiling Point: 948.7±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.7±3.0 kJ/mol
Flash Point: 527.6±34.3 °C
Index of Refraction: 1.625
Molar Refractivity: 169.0±0.4 cm3
#H bond acceptors: 11
#H bond donors: 7
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 3
ACD/LogP: 2.62
ACD/LogD (pH 5.5): 1.88
ACD/BCF (pH 5.5): 11.33
ACD/KOC (pH 5.5): 133.42
ACD/LogD (pH 7.4): 0.16
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 2.55
Polar Surface Area: 202 Å2
Polarizability: 67.0±0.5 10-24cm3
Surface Tension: 67.6±5.0 dyne/cm
Molar Volume: 478.4±5.0 cm3

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