ChemSpider 2D Image | (5Z)-5-{(1R,6S,9S,10R,11R,12S)-6-[(1S)-1-Hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.0~1,11~.0~5,10~]pentadec-13-ylidene}-4-methoxy-3-methyl-2(5H)-furanone | C22H31NO6

(5Z)-5-{(1R,6S,9S,10R,11R,12S)-6-[(1S)-1-Hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.01,11.05,10]pentadec-13-ylidene}-4-methoxy-3-methyl-2(5H)-furanone

  • Molecular FormulaC22H31NO6
  • Average mass405.485 Da
  • Monoisotopic mass405.215149 Da
  • ChemSpider ID23339498

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 7 of 7 defined stereocentres

More details:

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

(5Z)-5-{(1R,6S,9S,10R,11R,12S)-6-[(1S)-1-Hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.01,11.05,10]pentadec-13-yliden}-4-methoxy-3-methyl-2(5H)-furanon [German] [ACD/IUPAC Name]
(5Z)-5-{(1R,6S,9S,10R,11R,12S)-6-[(1S)-1-Hydroxypropyl]-12-methyl-14,15-dioxa-5-azatetracyclo[7.5.1.01,11.05,10]pentadec-13-ylidene}-4-methoxy-3-methyl-2(5H)-furanone [ACD/IUPAC Name]
(5Z)-5-{(1R,6S,9S,10R,11R,12S)-6-[(1S)-1-Hydroxypropyl]-12-méthyl-14,15-dioxa-5-azatétracyclo[7.5.1.01,11.05,10]pentadéc-13-ylidène}-4-méthoxy-3-méthyl-2(5H)-furanone [French] [ACD/IUPAC Name]
2(5H)-Furanone, 4-methoxy-3-methyl-5-[(1S,3aR,8S,11S,11aR,11bR)-octahydro-8-[(1S)-1-hydroxypropyl]-1-methyl-4H-3a,11-epoxyfuro[3,2-c]pyrido[1,2-a]azepin-2(1H)-ylidene]-, (5Z)- [ACD/Index Name]
(5Z)-5-[(1S,3aR,8S,11S,11aR,11bR)-8-[(1S)-1-hydroxypropyl]-1-methyloctahydro-4H-3a,11-epoxyfuro[3,2-c]pyrido[1,2-a]azepin-2(1H)-ylidene]-4-methoxy-3-methylfuran-2(5H)-one
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL467414/
stemocurtisinol

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

Density: 1.3±0.1 g/cm3
Boiling Point: 569.8±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.6 mmHg at 25°C
Enthalpy of Vaporization: 98.2±6.0 kJ/mol
Flash Point: 298.4±30.1 °C
Index of Refraction: 1.590
Molar Refractivity: 105.0±0.4 cm3
#H bond acceptors: 7
#H bond donors: 1
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 0
ACD/LogP: 4.05
ACD/LogD (pH 5.5): 1.15
ACD/BCF (pH 5.5): 1.32
ACD/KOC (pH 5.5): 10.26
ACD/LogD (pH 7.4): 2.83
ACD/BCF (pH 7.4): 63.34
ACD/KOC (pH 7.4): 491.55
Polar Surface Area: 77 Å2
Polarizability: 41.6±0.5 10-24cm3
Surface Tension: 52.7±5.0 dyne/cm
Molar Volume: 311.0±5.0 cm3

Click to predict properties on the Chemicalize site


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