ChemSpider 2D Image | (4S,8S)-6-[(3,4,5-Trimethyl-1H-pyrazol-1-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexaazatetracyclo[18.2.1.0~4,8~.0~11,16~]tricosa-1(23),11,13,15,21-pentaen-10-one | C23H28N8O4

(4S,8S)-6-[(3,4,5-Trimethyl-1H-pyrazol-1-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexaazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11,13,15,21-pentaen-10-one

  • Molecular FormulaC23H28N8O4
  • Average mass480.520 Da
  • Monoisotopic mass480.223358 Da
  • ChemSpider ID62720531

  • defined stereocentres - 2 of 2 defined stereocentres

More details:

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

(4S,8S)-6-[(3,4,5-Trimethyl-1H-pyrazol-1-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexaazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11,13,15,21-pentaen-10-on [German] [ACD/IUPAC Name]
(4S,8S)-6-[(3,4,5-Trimethyl-1H-pyrazol-1-yl)acetyl]-3,17-dioxa-6,9,12,20,21,22-hexaazatetracyclo[18.2.1.04,8.011,16]tricosa-1(23),11,13,15,21-pentaen-10-one [ACD/IUPAC Name]
(4S,8S)-6-[2-(3,4,5-Triméthyl-1H-pyrazol-1-yl)acétyl]-3,17-dioxa-6,9,12,20,21,22-hexaazatétracyclo[18.2.1.04,8.011,16]tricosa-1(23),11,13,15,21-pentaén-10-one [French] [ACD/IUPAC Name]
8,11-Metheno-12H,18H-pyrido[2,3-n]pyrrolo[3,4-j][1,9,4,5,6,12]dioxatetraazacyclopentadecin-18-one, 6,7,13a,14,15,16,16a,17-octahydro-15-[2-(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-, (13aS,16aS)- [ACD/Index Name]
trans-15-[(3,4,5-trimethyl-1H-pyrazol-1-yl)acetyl]-6,7,13a,14,15,16,16a,17-octahydro-18H-8,11-methenopyrido[2,3-n]pyrrolo[3,4-j][1,9,4,5,6,12]dioxatetraazacyclopentadecin-18-one

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

Density: 1.5±0.1 g/cm3
Boiling Point:
Vapour Pressure:
Enthalpy of Vaporization:
Flash Point:
Index of Refraction: 1.722
Molar Refractivity: 126.9±0.5 cm3
#H bond acceptors: 12
#H bond donors: 1
#Freely Rotating Bonds: 2
#Rule of 5 Violations: 1
ACD/LogP: -0.21
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.63
ACD/LogD (pH 7.4): 0.31
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.89
Polar Surface Area: 129 Å2
Polarizability: 50.3±0.5 10-24cm3
Surface Tension: 61.1±7.0 dyne/cm
Molar Volume: 320.7±7.0 cm3

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