Found 1 result

Search term: 31130300 (Found by CSID)
ChemSpider 2D Image | (1R,8S,9S,12R)-12-(4-Hydroxybenzyl)-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.0~1,10~.0~3,9~]octadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate | C27H24N2O8S4

(1R,8S,9S,12R)-12-(4-Hydroxybenzyl)-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate

  • Molecular FormulaC27H24N2O8S4
  • Average mass632.748 Da
  • Monoisotopic mass632.041565 Da
  • ChemSpider ID31130300

  • defined stereocentres - 4 of 4 defined stereocentres

More details:

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

(1R,8S,9S,12R)-12-(4-Hydroxybenzyl)-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl 3-hydroxy-4-methoxybenzoate [ACD/IUPAC Name]
(1R,8S,9S,12R)-12-(4-Hydroxybenzyl)-18-methyl-11,17-dioxo-5-oxa-13,14,15,16-tetrathia-10,18-diazatetracyclo[10.4.2.01,10.03,9]octadeca-3,6-dien-8-yl-3-hydroxy-4-methoxybenzoat [German] [ACD/IUPAC Name]
3-Hydroxy-4-méthoxybenzoate de (1R,8S,9S,12R)-12-(4-hydroxybenzyl)-18-méthyl-11,17-dioxo-5-oxa-13,14,15,16-tétrathia-10,18-diazatétracyclo[10.4.2.01,10.03,9]octadéca-3,6-dién-8-yle [French] [ACD/IUPAC Name]
Benzoic acid, 3-hydroxy-4-methoxy-, (5R,7aS,8S,13aR)-5,6,7a,8-tetrahydro-5-[(4-hydroxyphenyl)methyl]-15-methyl-6,14-dioxo-13H-5,13a-(iminomethano)oxepino[3',4':4,5]pyrrolo[2,1-e][1,2,3,4,6]tetrathiazo cin-8-yl ester [ACD/Index Name]
secoemestrin D

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

Density: 1.7±0.1 g/cm3
Boiling Point: 961.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 144.8±3.0 kJ/mol
Flash Point: 535.2±37.1 °C
Index of Refraction: 1.798
Molar Refractivity: 160.8±0.4 cm3
#H bond acceptors: 10
#H bond donors: 2
#Freely Rotating Bonds: 6
#Rule of 5 Violations: 2
ACD/LogP: 4.13
ACD/LogD (pH 5.5): 3.75
ACD/BCF (pH 5.5): 415.09
ACD/KOC (pH 5.5): 2603.94
ACD/LogD (pH 7.4): 3.74
ACD/BCF (pH 7.4): 404.26
ACD/KOC (pH 7.4): 2536.01
Polar Surface Area: 227 Å2
Polarizability: 63.7±0.5 10-24cm3
Surface Tension: 98.7±5.0 dyne/cm
Molar Volume: 376.9±5.0 cm3

Click to predict properties on the Chemicalize site


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