ChemSpider 2D Image | (1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z,35R)-30-Chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.0~4,35~.0~23,28~.0~31,35~]pentatriaconta-2,5,11,15,20,2 3,25,27,30-nonaene-10,22,29,33-tetrone | C40H46ClNO9

(1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z,35R)-30-Chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,2 3,25,27,30-nonaene-10,22,29,33-tetrone

  • Molecular FormulaC40H46ClNO9
  • Average mass720.247 Da
  • Monoisotopic mass719.286133 Da
  • ChemSpider ID28284675

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 8 of 9 defined stereocentres

More details:

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(1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z,35R)-30-Chlor-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,23 
,25,27,30-nonaen-10,22,29,33-tetron [German] [ACD/IUPAC Name]
(1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z,35R)-30-Chloro-8,14,18,24-tetrahydroxy-1,7,11,17,19,21,25-heptamethyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,2 
3,25,27,30-nonaene-10,22,29,33-tetrone [ACD/IUPAC Name]
(1S,4R,5E,7R,8S,11E,14S,15E,17S,18S,19S,20Z,35R)-30-Chloro-8,14,18,24-tétrahydroxy-1,7,11,17,19,21,25-heptaméthyl-34-oxa-32-azapentacyclo[25.6.2.04,35.023,28.031,35]pentatriaconta-2,5,11,15,20,2 
3,25,27,30-nonaène-10,22,29,33-tétrone [French] [ACD/IUPAC Name]
1H-4,12b-Epoxy-1,9-[1,7,11,16]octadecatetraenonaphth[2,1-b]azocine-5,8,14,26(4H,6H)-tetrone, 7-chloro-10,18,22,28-tetrahydroxy-4,11,15,17,19,25,29-heptamethyl-, (1R,4S,12bR,15Z,17S,18S,19S,20E,22S,24E ,28S,29R,30E)- [ACD/Index Name]
naphthomycin K

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

Density: 1.4±0.1 g/cm3
Boiling Point: 959.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 146.3±3.0 kJ/mol
Flash Point: 533.9±34.3 °C
Index of Refraction: 1.642
Molar Refractivity: 191.2±0.4 cm3
#H bond acceptors: 10
#H bond donors: 5
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 4
ACD/LogP: 6.35
ACD/LogD (pH 5.5): 5.50
ACD/BCF (pH 5.5): 8635.10
ACD/KOC (pH 5.5): 21852.22
ACD/LogD (pH 7.4): 4.41
ACD/BCF (pH 7.4): 692.62
ACD/KOC (pH 7.4): 1752.76
Polar Surface Area: 170 Å2
Polarizability: 75.8±0.5 10-24cm3
Surface Tension: 65.4±5.0 dyne/cm
Molar Volume: 529.6±5.0 cm3

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