ChemSpider 2D Image | Methyl (16S)-3,10,23-trihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.1~15,18~.0~2,6~.0~7,27~.0~8,13~.0~19,26~.0~20,25~]octacosa-1,3,6,8,10,12,20,22,24,26-decaene-16-carboperoxoate | C27H21N3O7

Methyl (16S)-3,10,23-trihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,3,6,8,10,12,20,22,24,26-decaene-16-carboperoxoate

  • Molecular FormulaC27H21N3O7
  • Average mass499.471 Da
  • Monoisotopic mass499.137939 Da
  • ChemSpider ID58816510

  • defined stereocentres - 1 of 3 defined stereocentres

More details:

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

(16S)-3,10,23-Trihydroxy-15-méthyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,3,6,8,10,12,20,22,24,26-décaène-16-carboperoxoate de méthyle [French] [ACD/IUPAC Name]
6,9-Epoxy-15H-diindolo[1,2,3-fg:3',2',1'-kl]pyrrolo[3,4-i][1,6]benzodiazocine-8-carboperoxoic acid, 6,7,8,9-tetrahydro-2,13,17-trihydroxy-9-methyl-, methyl ester, (8S)- [ACD/Index Name]
Methyl (16S)-3,10,23-trihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,3,6,8,10,12,20,22,24,26-decaene-16-carboperoxoate [ACD/IUPAC Name]
Methyl-(16S)-3,10,23-trihydroxy-15-methyl-28-oxa-4,14,19-triazaoctacyclo[12.11.2.115,18.02,6.07,27.08,13.019,26.020,25]octacosa-1,3,6,8,10,12,20,22,24,26-decaen-16-carboperoxoat [German] [ACD/IUPAC Name]
118736-03-1 [RN]
9,12-EPOXY-1H-DIINDOLO[1,2,3-FG:3',2',1'-KL]PYRROLO[3,4-I][1,6]BENZODIAZOCINE-10-CARBOXYLICACID, 2,3,9,10,11,12-HEXAHYDRO-5,10,16-TRIHYDROXY-9-METHYL-1-OXO-, METHYLESTER, (9S,10S,12R)- (9CI)

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

Density: 1.8±0.1 g/cm3
Boiling Point: 727.6±70.0 °C at 760 mmHg
Vapour Pressure: 0.0±2.5 mmHg at 25°C
Enthalpy of Vaporization: 111.5±3.0 kJ/mol
Flash Point: 393.9±35.7 °C
Index of Refraction: 1.865
Molar Refractivity: 125.3±0.5 cm3
#H bond acceptors: 10
#H bond donors: 3
#Freely Rotating Bonds: 3
#Rule of 5 Violations: 1
ACD/LogP: 3.18
ACD/LogD (pH 5.5): 2.74
ACD/BCF (pH 5.5): 52.16
ACD/KOC (pH 5.5): 412.10
ACD/LogD (pH 7.4): 2.73
ACD/BCF (pH 7.4): 51.54
ACD/KOC (pH 7.4): 407.14
Polar Surface Area: 128 Å2
Polarizability: 49.7±0.5 10-24cm3
Surface Tension: 79.2±7.0 dyne/cm
Molar Volume: 277.0±7.0 cm3

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