ChemSpider 2D Image | IPI-269609 | C28H41NO2

IPI-269609

  • Molecular FormulaC28H41NO2
  • Average mass423.631 Da
  • Monoisotopic mass423.313721 Da
  • ChemSpider ID23337253

  • defined stereocentres - 9 of 9 defined stereocentres

More details:

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

(2S,3R,3aS,6S,6a'S,6b'S,7aR,12a'S,12b'R)-3,6,11',12b'-Tetramethyl-1',2',3a,4,5,5',6,6',6a',6b',7,7',7a,8',10',12',12a',12b'-octadecahydro-3H,3'H-spiro[furo[3,2-b]pyridine-2,9'-naphtho[2,1-a]azulen]-3' -one [ACD/IUPAC Name]
878204-96-7 [RN]
IPI-269609
Spiro[furo[3,2-b]pyridine-2(3H),9'(3'H)-naphth[2,1-a]azulen]-3'-one, 1',2',3a,4,5,5',6,6',6'a,6'b,7,7',7a,8',10',12',12'a,12'b-octadecahydro-3,6,11',12'b-tetramethyl-, (2S,3R,3aS,6S,6a'S,6b'S,7aR,12a' S,12b'R)- [ACD/Index Name]
(1'S,2S,2'R,3R,3aS,6S,7aR,10'S,11'S)-2',3,6,16'-tetramethyl-3a,4,5,6,7,7a-hexahydro-3H-spiro[furo[3,2-b]pyridine-2,14'-tetracyclo[8.8.0.02,7.011,17]octadecane]-6',16'-dien-5'-one
(2S,3R,3aS,6S,6a'S,6b'S,7aR,12a'S,12b'R)-3,6,11',12b'-tetramethyl-1',2',3a,4,5,5',6,6',6a',6b',7,7',7a,8',10',12',12a',12b'-octadecahydro-3H,3'H-spiro[furo[3,2-b]pyridine-2,9'-naphtho[2,1-a]azulen]-3'-one
(2S,3R,3aS,6S,6a'S,6b'S,7aR,12a'S,12b'R,Z)-3,6,11',12b'-tetramethyl-3a,4,5,5',6,6',6a',6b',7,7a,7',8',10',12',12a',12b'-hexadecahydro-1'H,3H-spiro[furo[3,2-b]pyridine-2,9'-naphtho[2,1-a]azulen]-3'(2'H)-one
CHEMBL473393
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL473393/
IPI-609
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

0E0K1H745W [DBID]
UNII:0E0K1H745W [DBID]
UNII-0E0K1H745W [DBID]

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

Density: 1.1±0.1 g/cm3
Boiling Point: 566.5±50.0 °C at 760 mmHg
Vapour Pressure: 0.0±1.6 mmHg at 25°C
Enthalpy of Vaporization: 85.1±3.0 kJ/mol
Flash Point: 296.4±30.1 °C
Index of Refraction: 1.573
Molar Refractivity: 124.0±0.4 cm3
#H bond acceptors: 3
#H bond donors: 1
#Freely Rotating Bonds: 0
#Rule of 5 Violations: 1
ACD/LogP: 5.49
ACD/LogD (pH 5.5): 2.47
ACD/BCF (pH 5.5): 8.21
ACD/KOC (pH 5.5): 21.13
ACD/LogD (pH 7.4): 3.32
ACD/BCF (pH 7.4): 57.59
ACD/KOC (pH 7.4): 148.24
Polar Surface Area: 38 Å2
Polarizability: 49.1±0.5 10-24cm3
Surface Tension: 44.4±5.0 dyne/cm
Molar Volume: 376.0±5.0 cm3

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