ChemSpider 2D Image | (1S,3R,4R,5R,6R,7S,11S,13S,16S,17R,18Z)-4,6-Dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.0~1,7~.0~3,8~]nonadeca-9,18-dien-14-one | C23H34O7

(1S,3R,4R,5R,6R,7S,11S,13S,16S,17R,18Z)-4,6-Dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one

  • Molecular FormulaC23H34O7
  • Average mass422.512 Da
  • Monoisotopic mass422.230438 Da
  • ChemSpider ID82951824

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1S,3R,4R,5R,6R,7S,11S,13S,16S,17R,18Z)-4,6-Dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-on [German] [ACD/IUPAC Name]
(1S,3R,4R,5R,6R,7S,11S,13S,16S,17R,18Z)-4,6-Dihydroxy-16-[(1R)-1-hydroxyethyl]-13-methoxy-5,17,19-trimethyl-2,15-dioxatetracyclo[9.8.0.01,7.03,8]nonadeca-9,18-dien-14-one [ACD/IUPAC Name]
(1S,3R,4R,5R,6R,7S,11S,13S,16S,17R,18Z)-4,6-Dihydroxy-16-[(1R)-1-hydroxyéthyl]-13-méthoxy-5,17,19-triméthyl-2,15-dioxatétracyclo[9.8.0.01,7.03,8]nonadéca-9,18-dién-14-one [French] [ACD/IUPAC Name]
11,14b-Epoxy-14bH-naphth[2,1-e]oxecin-6(7H)-one, 3,4,8,8a,10a,11,12,13,14,14a-decahydro-12,14-dihydroxy-4-[(1R)-1-hydroxyethyl]-7-methoxy-1,3,13-trimethyl-, (1Z,3R,4S,7S,8aS,11R,12R,13R,14R,14aS,14bS) - [ACD/Index Name]
76265-48-0 [RN]
NODUSMICIN

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

Density: 1.3±0.1 g/cm3
Boiling Point: 629.3±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±4.2 mmHg at 25°C
Enthalpy of Vaporization: 106.7±6.0 kJ/mol
Flash Point: 214.8±25.0 °C
Index of Refraction: 1.575
Molar Refractivity: 109.7±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 0
ACD/LogP: 0.58
ACD/LogD (pH 5.5): 1.03
ACD/BCF (pH 5.5): 3.57
ACD/KOC (pH 5.5): 86.56
ACD/LogD (pH 7.4): 1.03
ACD/BCF (pH 7.4): 3.57
ACD/KOC (pH 7.4): 86.56
Polar Surface Area: 105 Å2
Polarizability: 43.5±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 331.7±5.0 cm3

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