Found 1 result

Search term: 78440623 (Found by CSID)
ChemSpider 2D Image | (1R,3S,5E,11S,13R,15S,16S,17S,19S,23R,25S,27E,33S,35R,37S,38S,39S,41S)-25-({2-O-[(2R)-2,3-Dihydroxypropanoyl]-3,4-di-O-methyl-beta-L-xylopyranosyl}oxy)-13,15,35,37-tetrahydroxy-11,33-bis{(2S,3S,4S)-3- hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-4-methyl-2-hexanyl}-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.1~19,23~]hexatetraconta-5,7, 21,27,29,43-hexaen-3-yl 2-O-[(2R)-2,3-dihydroxypropanoyl]-3,4-di-O-methyl-beta-L-xylopyranoside | C96H160O34

(1R,3S,5E,11S,13R,15S,16S,17S,19S,23R,25S,27E,33S,35R,37S,38S,39S,41S)-25-({2-O-[(2R)-2,3-Dihydroxypropanoyl]-3,4-di-O-methyl-β-L-xylopyranosyl}oxy)-13,15,35,37-tetrahydroxy-11,33-bis{(2S,3S,4S)-3- hydroxy-6-[(2S,4R,6S)-4-methoxy-6-methyltetrahydro-2H-pyran-2-yl]-4-methyl-2-hexanyl}-17,39-dimethoxy-6,16,28,38-tetramethyl-9,31-dioxo-10,32,45,46-tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7, 21,27,29,43-hexaen-3-yl 2-O-[(2R)-2,3-dihydroxypropanoyl]-3,4-di-O-methyl-β-L-xylopyranoside

  • Molecular FormulaC96H160O34
  • Average mass1858.277 Da
  • Monoisotopic mass1857.079102 Da
  • ChemSpider ID78440623

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 38 of 38 defined stereocentres

More details:

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

10,32,45,46-Tetraoxatricyclo[39.3.1.119,23]hexatetraconta-5,7,21,27,29,43-hexaene-9,31-dione, 3,25-bis[[2-O-[(2R)-2,3-dihydroxy-1-oxopropyl]-3,4-di-O-methyl-β-L-xylopyranosyl]oxy]-13,15,35,37-tet rahydroxy-11,33-bis[(1S,2S,3S)-2-hydroxy-1,3-dimethyl-5-[(2S,4R,6S)-tetrahydro-4-methoxy-6-methyl-2H-pyran-2-yl]pentyl]-17,39-dimethoxy-6,16,28,38-tetramethyl-, (1R,3S,5E,11S,13R,15S,16S,17S,19S,23R,2 5S,27E,33S,35R,37S,38S,39S,41S)- [ACD/Index Name]
samholide B

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

Density: 1.2±0.1 g/cm3
Boiling Point: 1465.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 252.5±6.0 kJ/mol
Flash Point: 338.3±27.8 °C
Index of Refraction: 1.556
Molar Refractivity: 481.1±0.4 cm3
#H bond acceptors: 34
#H bond donors: 10
#Freely Rotating Bonds: 32
#Rule of 5 Violations: 3
ACD/LogP: 2.10
ACD/LogD (pH 5.5): 4.40
ACD/BCF (pH 5.5): 1291.53
ACD/KOC (pH 5.5): 5864.75
ACD/LogD (pH 7.4): 4.40
ACD/BCF (pH 7.4): 1291.50
ACD/KOC (pH 7.4): 5864.64
Polar Surface Area: 455 Å2
Polarizability: 190.7±0.5 10-24cm3
Surface Tension: 56.9±5.0 dyne/cm
Molar Volume: 1495.8±5.0 cm3

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