ChemSpider 2D Image | (9S,12S,15S,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30S,32S,35R)-12-{1-[(1R,3S,4S)-3,4-Dihydroxycyclohexyl]-2-propanyl}-1,18-dihydroxy-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 | C50H77NO13

(9S,12S,15S,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30S,32S,35R)-12-{1-[(1R,3S,4S)-3,4-Dihydroxycyclohexyl]-2-propanyl}-1,18-dihydroxy-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 FormulaC50H77NO13
  • Average mass900.145 Da
  • Monoisotopic mass899.539490 Da
  • ChemSpider ID35031836

  • 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

(9S,12S,15S,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30S,32S,35R)-12-{1-[(1R,3S,4S)-3,4-Dihydroxycyclohexyl]-2-propanyl}-1,18-dihydroxy-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]
(9S,12S,15S,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30S,32S,35R)-12-{1-[(1R,3S,4S)-3,4-Dihydroxycyclohexyl]-2-propanyl}-1,18-dihydroxy-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]
(9S,12S,15S,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30S,32S,35R)-12-{1-[(1R,3S,4S)-3,4-Dihydroxycyclohexyl]-2-propanyl}-1,18-dihydroxy-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, 3-[2-[(1R,3S,4S)-3,4-dihydroxycyclohexyl]-1-methylethyl]-9,10,12,13,14,21,22,23,24,25,26,27,32,33,34,34a-hex adecahydro-9,27-dihydroxy-10,21-dimethoxy-6,8,12,14,20,26-hexamethyl-, (3S,6S,7Z,9R,10S,12R,14S,15Z,17Z,19Z,21S,23S,26R,34aS)- [ACD/Index Name]
(9S,12S,15S,16Z,18R,19S,21R,23S,24Z,26Z,28Z,30S,32S,35R)-12-[(2R)-1-[(1R,3S,4S)-3,4-dihydroxycyclohexyl]propan-2-yl]-1,18-dihydroxy-19,30-dimethoxy-15,17,21,23,29,35-hexamethyl-11,36-dioxa-4-azatricyclo[30.3.1.04,?]hexatriaconta-16,24,26,28-tetraene-2,3,1
41-O-demethylrapamycin

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

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

Density: 1.2±0.1 g/cm3
Boiling Point: 973.8±75.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 160.8±6.0 kJ/mol
Flash Point: 542.7±37.1 °C
Index of Refraction: 1.559
Molar Refractivity: 241.9±0.4 cm3
#H bond acceptors: 14
#H bond donors: 4
#Freely Rotating Bonds: 5
#Rule of 5 Violations: 2
ACD/LogP: 3.17
ACD/LogD (pH 5.5): 3.78
ACD/BCF (pH 5.5): 437.69
ACD/KOC (pH 5.5): 2704.91
ACD/LogD (pH 7.4): 3.78
ACD/BCF (pH 7.4): 437.26
ACD/KOC (pH 7.4): 2702.21
Polar Surface Area: 206 Å2
Polarizability: 95.9±0.5 10-24cm3
Surface Tension: 53.8±5.0 dyne/cm
Molar Volume: 748.8±5.0 cm3

Click to predict properties on the Chemicalize site


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