ChemSpider 2D Image | (12S)-12-[(1R)-2-{[(4S)-6-Ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.1~6,10~]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione | C34H41N3O4

(12S)-12-[(1R)-2-{[(4S)-6-Ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione

  • Molecular FormulaC34H41N3O4
  • Average mass555.707 Da
  • Monoisotopic mass555.309692 Da
  • ChemSpider ID30822316

  • defined stereocentres - 3 of 3 defined stereocentres

More details:

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

(12S)-12-[(1R)-2-{[(4S)-6-Ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaen-14,18-dion [German] [ACD/IUPAC Name]
(12S)-12-[(1R)-2-{[(4S)-6-Ethyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyethyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaene-14,18-dione [ACD/IUPAC Name]
(12S)-12-[(1R)-2-{[(4S)-6-Éthyl-3,4-dihydrospiro[chromene-2,1'-cyclobutan]-4-yl]amino}-1-hydroxyéthyl]-1,13-diazatricyclo[13.3.1.16,10]icosa-6(20),7,9,15(19),16-pentaène-14,18-dione [French] [ACD/IUPAC Name]
1,13-Diazatricyclo[13.3.1.16,10]eicosa-6,8,10(20),15(19),16-pentaene-14,18-dione, 12-[(1R)-2-[[(4S)-6-ethyl-3,4-dihydrospiro[2H-1-benzopyran-2,1'-cyclobutan]-4-yl]amino]-1-hydroxyethyl]-, (12S)- [ACD/Index Name]
1R6

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

Density: 1.3±0.1 g/cm3
Boiling Point: 828.6±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±3.2 mmHg at 25°C
Enthalpy of Vaporization: 126.2±3.0 kJ/mol
Flash Point: 454.9±34.3 °C
Index of Refraction: 1.649
Molar Refractivity: 159.4±0.4 cm3
#H bond acceptors: 7
#H bond donors: 3
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 5.31
ACD/LogD (pH 5.5): 1.81
ACD/BCF (pH 5.5): 3.48
ACD/KOC (pH 5.5): 16.55
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 175.60
ACD/KOC (pH 7.4): 834.06
Polar Surface Area: 91 Å2
Polarizability: 63.2±0.5 10-24cm3
Surface Tension: 62.0±5.0 dyne/cm
Molar Volume: 437.5±5.0 cm3

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