ChemSpider 2D Image | (1R,3S,9S,13S,14S,17S,19S,21R)-3,6,13,14,19-Pentamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.1~17,21~.0~1,14~.0~3,12~.0~4,9~.0~17,23~]heptacos-6-ene-8,11,25-trione | C29H39NO5

(1R,3S,9S,13S,14S,17S,19S,21R)-3,6,13,14,19-Pentamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-ene-8,11,25-trione

  • Molecular FormulaC29H39NO5
  • Average mass481.624 Da
  • Monoisotopic mass481.282837 Da
  • ChemSpider ID28285991

  • defined stereocentres - 8 of 10 defined stereocentres

More details:

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(1R,3S,9S,13S,14S,17S,19S,21R)-3,6,13,14,19-Pentamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-en-8,11,25-trion [German] [ACD/IUPAC Name]
(1R,3S,9S,13S,14S,17S,19S,21R)-3,6,13,14,19-Pentamethyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-ene-8,11,25-trione [ACD/IUPAC Name]
(1R,3S,9S,13S,14S,17S,19S,21R)-3,6,13,14,19-Pentaméthyl-24,27-dioxa-23-azaheptacyclo[11.10.3.117,21.01,14.03,12.04,9.017,23]heptacos-6-ène-8,11,25-trione [French] [ACD/IUPAC Name]
4H,10H-9a,13-Epoxy-15a,7-(epoxyethano)azepino[1,2-a]naphtho[2,1-g]quinoline-4,6,18(9H)-trione, 1,4a,5,6a,7,7a,8,11,12,13,14,16,16a,16b-tetradecahydro-2,7,7a,11,16a-pentamethyl-, (4aS,7S,7aS,9aS,11S,13 R,15aR,16aS)- [ACD/Index Name]
()-norzoanthamine

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

Density: 1.3±0.1 g/cm3
Boiling Point: 645.4±55.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.9 mmHg at 25°C
Enthalpy of Vaporization: 95.2±3.0 kJ/mol
Flash Point: 344.1±31.5 °C
Index of Refraction: 1.599
Molar Refractivity: 129.4±0.4 cm3
#H bond acceptors: 6
#H bond donors: 0
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 0
ACD/LogP: 3.39
ACD/LogD (pH 5.5): 3.26
ACD/BCF (pH 5.5): 153.13
ACD/KOC (pH 5.5): 1081.23
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 271.19
ACD/KOC (pH 7.4): 1914.79
Polar Surface Area: 73 Å2
Polarizability: 51.3±0.5 10-24cm3
Surface Tension: 53.3±5.0 dyne/cm
Molar Volume: 378.7±5.0 cm3

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