ChemSpider 2D Image | (4S,8S)-6-[4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentaazatetracyclo[16.3.1.1~11,14~.0~4,8~]tricosa-1(22),11(23),12,18,20-pentaen-2-one | C34H36N6O5

(4S,8S)-6-[4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentaazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one

  • Molecular FormulaC34H36N6O5
  • Average mass608.687 Da
  • Monoisotopic mass608.274719 Da
  • ChemSpider ID62723500

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,8S)-6-[4-(3,4-Dihydro-2(1H)-isochinolinylmethyl)benzoyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentaazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-on [German] [ACD/IUPAC Name]
(4S,8S)-6-[4-(3,4-Dihydro-2(1H)-isoquinoléinylméthyl)benzoyl]-19-méthoxy-9,17-dioxa-3,6,12,13,14-pentaazatétracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaén-2-one [French] [ACD/IUPAC Name]
(4S,8S)-6-[4-(3,4-Dihydro-2(1H)-isoquinolinylmethyl)benzoyl]-19-methoxy-9,17-dioxa-3,6,12,13,14-pentaazatetracyclo[16.3.1.111,14.04,8]tricosa-1(22),11(23),12,18,20-pentaen-2-one [ACD/IUPAC Name]
15H-6,3:10,14-Dimetheno-2H-pyrrolo[3,4-j][1,9,4,5,6,12]dioxatetraazacyclooctadecin-15-one, 18-[4-[(3,4-dihydro-2(1H)-isoquinolinyl)methyl]benzoyl]-7,8,16,16a,17,18,19,19a-octahydro-11-methoxy-, (16aS, 19aS)- [ACD/Index Name]
trans-18-[4-(3,4-dihydroisoquinolin-2(1H)-ylmethyl)benzoyl]-11-methoxy-7,8,16,16a,17,18,19,19a-octahydro-15H-6,3:14,10-dimethenopyrrolo[3,4-j][1,9,4,5,6,12]dioxatetraazacyclooctadecin-15-one

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

Density: 1.4±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.692
Molar Refractivity: 168.1±0.5 cm3
#H bond acceptors: 11
#H bond donors: 1
#Freely Rotating Bonds: 4
#Rule of 5 Violations: 2
ACD/LogP: 0.76
ACD/LogD (pH 5.5): 0.13
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 3.43
ACD/LogD (pH 7.4): 1.76
ACD/BCF (pH 7.4): 10.44
ACD/KOC (pH 7.4): 146.23
Polar Surface Area: 111 Å2
Polarizability: 66.6±0.5 10-24cm3
Surface Tension: 57.2±7.0 dyne/cm
Molar Volume: 438.8±7.0 cm3

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