ChemSpider 2D Image | (1S,9R,15R,16E,18R,19R,21S,23R,24E,26E,28E,30S,32R,35S)-1,18-Dihydroxy-12-{1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-2-propanyl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4 -azatricyclo[30.3.1.0~4,9~]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone | C53H83NO14

(1S,9R,15R,16E,18R,19R,21S,23R,24E,26E,28E,30S,32R,35S)-1,18-Dihydroxy-12-{1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-2-propanyl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4 -azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

  • Molecular FormulaC53H83NO14
  • Average mass958.224 Da
  • Monoisotopic mass957.581360 Da
  • ChemSpider ID32813303

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 14 of 15 defined stereocentres

More details:

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

(1S,9R,15R,16E,18R,19R,21S,23R,24E,26E,28E,30S,32R,35S)-1,18-Dihydroxy-12-{1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-2-propanyl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4 ;-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraen-2,3,10,14,20-penton [German] [ACD/IUPAC Name]
(1S,9R,15R,16E,18R,19R,21S,23R,24E,26E,28E,30S,32R,35S)-1,18-Dihydroxy-12-{1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]-2-propanyl}-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4 ;-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone [ACD/IUPAC Name]
(1S,9R,15R,16E,18R,19R,21S,23R,24E,26E,28E,30S,32R,35S)-1,18-Dihydroxy-12-{1-[(1S,3R,4R)-4-(2-hydroxyéthoxy)-3-méthoxycyclohexyl]-2-propanyl}-19,30-diméthoxy-15,17,21,23,29,35-hexaméthyl-11,36-dioxa-4 ;-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tétraène-2,3,10,14,20-pentone [French] [ACD/IUPAC Name]
23,27-Epoxy-3H-pyrido[2,1-c][1,4]oxaazacyclohentriacontine-1,5,11,28,29(4H,6H,31H)-pentone, 9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hexadecahydro-9,27-dihydroxy-3-[2-[(1S,3R,4R)-4-(2-hydroxyet hoxy)-3-methoxycyclohexyl]-1-methylethyl]-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-, (6R,7E,9R,10R,12S,14R,15E,17E,19E,21S,23R,26S,27S,34aR)- [ACD/Index Name]
(1S,9R,15R,16E,18R,19R,21S,23R,24E,26E,28E,30S,32R,35S)-1,18-dihydroxy-12-[(2S)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-di
(1S,9R,15R,18R,19R,21S,23R,30S,32R,35S)-1,18-dihydroxy-12-[(2S)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3
(1S,9R,15R,18R,19R,21S,23R,30S,32R,35S)-1,18-dihydroxy-12-[(2S)-1-[(1S,3R,4R)-4-(2-hydroxyethoxy)-3-methoxycyclohexyl]propan-2-yl]-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,9]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone
159351-69-6 [RN]
Afinitor; Certican; VOTUBIA; Zortress
oxa-4-azatricyclo[30.3.1.0⁴,⁹]hexatriaconta-16,24,26,28-tetraene-2,3,10,14,20-pentone

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

Density: 1.2±0.1 g/cm3
Boiling Point: 998.7±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 165.1±6.0 kJ/mol
Flash Point: 557.8±37.1 °C
Index of Refraction: 1.548
Molar Refractivity: 257.7±0.4 cm3
#H bond acceptors: 15
#H bond donors: 3
#Freely Rotating Bonds: 9
#Rule of 5 Violations: 2
ACD/LogP: 3.35
ACD/LogD (pH 5.5): 4.24
ACD/BCF (pH 5.5): 992.08
ACD/KOC (pH 5.5): 4858.76
ACD/LogD (pH 7.4): 4.24
ACD/BCF (pH 7.4): 991.09
ACD/KOC (pH 7.4): 4853.92
Polar Surface Area: 205 Å2
Polarizability: 102.2±0.5 10-24cm3
Surface Tension: 51.4±5.0 dyne/cm
Molar Volume: 811.2±5.0 cm3

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