ChemSpider 2D Image | (4a'R,4b'R,6'S,6a'S,12'R,12a'S,12b'S,14a'S)-12'-Hydroxy-4a',6a',12b'-trimethyl-11'-oxo-9'-(3-pyridinyl)-4',4a',4b',5',6',6a',12',12a',12b',13',14',14a'-dodecahydro-11'H-spiro[cyclopentane-1,2'-pyrano[ 4',3':2,3]chromeno[6,5-f][1,3]benzodioxin]-6'-yl pentanoate | C35H45NO8

(4a'R,4b'R,6'S,6a'S,12'R,12a'S,12b'S,14a'S)-12'-Hydroxy-4a',6a',12b'-trimethyl-11'-oxo-9'-(3-pyridinyl)-4',4a',4b',5',6',6a',12',12a',12b',13',14',14a'-dodecahydro-11'H-spiro[cyclopentane-1,2'-pyrano[ 4',3':2,3]chromeno[6,5-f][1,3]benzodioxin]-6'-yl pentanoate

  • Molecular FormulaC35H45NO8
  • Average mass607.734 Da
  • Monoisotopic mass607.314514 Da
  • ChemSpider ID8754961

  • defined stereocentres - 8 of 8 defined stereocentres

More details:

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

(4a'R,4b'R,6'S,6a'S,12'R,12a'S,12b'S,14a'S)-12'-Hydroxy-4a',6a',12b'-trimethyl-11'-oxo-9'-(3-pyridinyl)-4',4a',4b',5',6',6a',12',12a',12b',13',14',14a'-dodecahydro-11'H-spiro[cyclopentane-1,2'-pyrano[ 4',3':2,3]chromeno[6,5-f][1,3]benzodioxin]-6'-yl pentanoate [ACD/IUPAC Name]
Pentanoic acid, (4a'R,4b'R,6'S,6a'S,12'R,12a'S,12b'S,14a'S)-4',4'a,4'b,5',6',6'a,12',12'a,12'b,13',14',14'a-dodecahydro-12'-hydroxy-4'a,6'a,12'b-trimethyl-11'-oxo-9'-(3-pyridinyl)spiro[cyclopentane-1, 2'-[11H]pyrano[3'',4'':5',6']pyrano[3',2':5,6]naphtho[2,1-d][1,3]dioxin]-6'-yl ester [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 732.7±60.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 112.2±3.0 kJ/mol
Flash Point: 396.9±32.9 °C
Index of Refraction: 1.601
Molar Refractivity: 160.8±0.4 cm3
#H bond acceptors: 9
#H bond donors: 1
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 1
ACD/LogP: 4.91
ACD/LogD (pH 5.5): 4.98
ACD/BCF (pH 5.5): 3385.47
ACD/KOC (pH 5.5): 10843.53
ACD/LogD (pH 7.4): 5.10
ACD/BCF (pH 7.4): 4403.28
ACD/KOC (pH 7.4): 14103.54
Polar Surface Area: 113 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 57.5±5.0 dyne/cm
Molar Volume: 469.3±5.0 cm3

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