ChemSpider 2D Image | (1R,2Z,5R,7S,10R,11R,19S,22S,25R,26E,28R,29R,31R,33S,34S)-11,28-Dihydroxy-22-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-5,29-dimethoxy-3,10,25,27,31,33-hexamethyl-35-phenyl-21,36,3 9-trioxa-14,35-diazatetracyclo[32.2.2.1~7,11~.0~14,19~]nonatriaconta-2,26-diene-12,13,20,24,30-pentone | C58H88N2O14

(1R,2Z,5R,7S,10R,11R,19S,22S,25R,26E,28R,29R,31R,33S,34S)-11,28-Dihydroxy-22-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-5,29-dimethoxy-3,10,25,27,31,33-hexamethyl-35-phenyl-21,36,3 9-trioxa-14,35-diazatetracyclo[32.2.2.17,11.014,19]nonatriaconta-2,26-diene-12,13,20,24,30-pentone

  • Molecular FormulaC58H88N2O14
  • Average mass1037.324 Da
  • Monoisotopic mass1036.623535 Da
  • ChemSpider ID23344462

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 17 of 17 defined stereocentres

More details:

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

(1R,2Z,5R,7S,10R,11R,19S,22S,25R,26E,28R,29R,31R,33S,34S)-11,28-Dihydroxy-22-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-5,29-dimethoxy-3,10,25,27,31,33-hexamethyl-35-phenyl-21,36,3 ;9-trioxa-14,35-diazatetracyclo[32.2.2.17,11.014,19]nonatriaconta-2,26-dien-12,13,20,24,30-penton [German] [ACD/IUPAC Name]
(1R,2Z,5R,7S,10R,11R,19S,22S,25R,26E,28R,29R,31R,33S,34S)-11,28-Dihydroxy-22-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-2-propanyl}-5,29-dimethoxy-3,10,25,27,31,33-hexamethyl-35-phenyl-21,36,3 ;9-trioxa-14,35-diazatetracyclo[32.2.2.17,11.014,19]nonatriaconta-2,26-diene-12,13,20,24,30-pentone [ACD/IUPAC Name]
(1R,2Z,5R,7S,10R,11R,19S,22S,25R,26E,28R,29R,31R,33S,34S)-11,28-Dihydroxy-22-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-méthoxycyclohexyl]-2-propanyl}-5,29-diméthoxy-3,10,25,27,31,33-hexaméthyl-35-phényl-21,36,3 ;9-trioxa-14,35-diazatétracyclo[32.2.2.17,11.014,19]nonatriaconta-2,26-diène-12,13,20,24,30-pentone [French] [ACD/IUPAC Name]
24,28-Epoxy-15,18-ethano-18H-pyrido[2,1-r][1,16,2,19]dioxadiazacyclodotriacontine-1,5,11,29,30(6H,12H,32H)-pentone, 3,4,9,10,13,14,15,16,21,22,23,24,25,26,27,28,33,34,35,35a-eicosahydro-9,28-dihydroxy -3-[(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl]-10,22-dimethoxy-6,8,12,14,20,27-hexamethyl-16-phenyl-, (3S,6R,7E,9R,10R,12R,14S,15S,18R,19Z,22R,24S,27R,28R,35aS)- [ACD/Index Name]
(3S,6R,7E,9R,10R,12R,14S,15S,18R,19Z,22R,24S,27R,28R,35aS)-9,28-dihydroxy-3-{(2R)-1-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]propan-2-yl}-10,22-dimethoxy-6,8,12,14,20,27-hexamethyl-38-phenyl-3,4,9,10,13,14,15,16,17,18,21,22,23,24,25,26,27,28,33,34,35,35a-docosahydro-24,28-epoxy-18,15-(epoxyimino)pyrido[2,1-c][1,4]oxazacyclodotriacontine-1,5,11,29,30(6H,12H,32H)-pentone
24,28-epoxy-15,18-ethano-18H-pyrido[2,1-r][1,16,2,19]dioxadiazacyclodotriacontine-1,5,11,29,30(6H,12H,32H)-pentone, 3,4,9,10,13,14,15,16,21,22,23,24,25,26,27,28,33,34,35,35a-eicosahydro-9,28-dihydroxy-3-[(1R)-2-[(1S,3R,4R)-4-hydroxy-3-methoxycyclohexyl]-1-methylethyl]-10,22-dimethoxy-6,8,12,14,20,27-hexamethyl-16-phenyl-, (3S,6R,7E,9R,10R,12R,14S,15S,18R,19Z,22R,24S,27R,28R,35aS)-
https://www.ebi.ac.uk/chembl/compoundreportcard/CHEMBL508360/
ILS-920

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1032.4±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 158.1±3.0 kJ/mol
Flash Point: 578.2±37.1 °C
Index of Refraction: 1.568
Molar Refractivity: 279.8±0.4 cm3
#H bond acceptors: 16
#H bond donors: 3
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 2
ACD/LogP: 4.07
ACD/LogD (pH 5.5): 4.97
ACD/BCF (pH 5.5): 3553.45
ACD/KOC (pH 5.5): 12108.74
ACD/LogD (pH 7.4): 4.97
ACD/BCF (pH 7.4): 3551.45
ACD/KOC (pH 7.4): 12101.91
Polar Surface Area: 208 Å2
Polarizability: 110.9±0.5 10-24cm3
Surface Tension: 54.6±5.0 dyne/cm
Molar Volume: 854.6±5.0 cm3

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