ChemSpider 2D Image | (1S,5Z,14S,15R,17R,18Z,25R)-27-[(1S)-2,3,4,9-Tetrahydro-1H-beta-carbolin-1-yl]-2-oxa-11,24-diazahexacyclo[12.11.2.1~11,15~.0~1,3~.0~15,25~.0~17,24~]octacosa-5,18,26-triene | C36H46N4O

(1S,5Z,14S,15R,17R,18Z,25R)-27-[(1S)-2,3,4,9-Tetrahydro-1H-β-carbolin-1-yl]-2-oxa-11,24-diazahexacyclo[12.11.2.111,15.01,3.015,25.017,24]octacosa-5,18,26-triene

  • Molecular FormulaC36H46N4O
  • Average mass550.777 Da
  • Monoisotopic mass550.367188 Da
  • ChemSpider ID8341663

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 6 of 7 defined stereocentres

More details:

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

(1S,5Z,14S,15R,17R,18Z,25R)-27-[(1S)-2,3,4,9-Tetrahydro-1H-β-carbolin-1-yl]-2-oxa-11,24-diazahexacyclo[12.11.2.111,15.01,3.015,25.017,24]octacosa-5,18,26-trien [German] [ACD/IUPAC Name]
(1S,5Z,14S,15R,17R,18Z,25R)-27-[(1S)-2,3,4,9-Tetrahydro-1H-β-carbolin-1-yl]-2-oxa-11,24-diazahexacyclo[12.11.2.111,15.01,3.015,25.017,24]octacosa-5,18,26-triene [ACD/IUPAC Name]
(1S,5Z,14S,15R,17R,18Z,25R)-27-[(1S)-2,3,4,9-Tétrahydro-1H-β-carbolin-1-yl]-2-oxa-11,24-diazahexacyclo[12.11.2.111,15.01,3.015,25.017,24]octacosa-5,18,26-triène [French] [ACD/IUPAC Name]
20aH-12,20b-Etheno-9,12a-methano-10H-azocino[1',2':1,5]pyrrolo[3,2-e]oxireno[g]azacyclopentadecine, 1a,2,5,6,7,8,11,12,13,13a,16,17,18,19-tetradecahydro-22-[(1S)-2,3,4,9-tetrahydro-1H-pyrido[3,4-b]ind ol-1-yl]-, (3Z,12S,12aR,13aR,14Z,20aR,20bS)- [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:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.688
Molar Refractivity: 166.2±0.4 cm3
#H bond acceptors: 5
#H bond donors: 2
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: 8.04
ACD/LogD (pH 5.5): 2.67
ACD/BCF (pH 5.5): 4.54
ACD/KOC (pH 5.5): 4.53
ACD/LogD (pH 7.4): 3.51
ACD/BCF (pH 7.4): 31.48
ACD/KOC (pH 7.4): 31.43
Polar Surface Area: 47 Å2
Polarizability: 65.9±0.5 10-24cm3
Surface Tension: 62.7±5.0 dyne/cm
Molar Volume: 435.8±5.0 cm3

Click to predict properties on the Chemicalize site


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