ChemSpider 2D Image | (4S,12R,16R,17R,18R,21S,22R,23S,24R,28R,29R,30R)-31-{(2R,3S,4R,5S,6R)-6-[(1S,5S,6S)-6-{(2S,4S,5S,6S)-6-[(1R,2R,3E,13E,15E)-16-Chloro-1,2-dihydroxy-3,13,15-hexadecatrien-1-yl]-4,5-dihydroxytetrahydro-2 H-pyran-2-yl}-1,5,6-trihydroxy-4-methylenehexyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}-1,4,8,12,17,18,22,23,24,29,30-undecahydroxy-16,21,28-trimethyl-6-hentriacontanone (non-preferred name) | C67H121ClO24

(4S,12R,16R,17R,18R,21S,22R,23S,24R,28R,29R,30R)-31-{(2R,3S,4R,5S,6R)-6-[(1S,5S,6S)-6-{(2S,4S,5S,6S)-6-[(1R,2R,3E,13E,15E)-16-Chloro-1,2-dihydroxy-3,13,15-hexadecatrien-1-yl]-4,5-dihydroxytetrahydro-2 H-pyran-2-yl}-1,5,6-trihydroxy-4-methylenehexyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}-1,4,8,12,17,18,22,23,24,29,30-undecahydroxy-16,21,28-trimethyl-6-hentriacontanone (non-preferred name)

  • Molecular FormulaC67H121ClO24
  • Average mass1346.116 Da
  • Monoisotopic mass1344.793579 Da
  • ChemSpider ID44210857

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 26 of 27 defined stereocentres

More details:

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

(4S,12R,16R,17R,18R,21S,22R,23S,24R,28R,29R,30R)-31-{(2R,3S,4R,5S,6R)-6-[(1S,5S,6S)-6-{(2S,4S,5S,6S)-6-[(1R,2R,3E,13E,15E)-16-Chlor-1,2-dihydroxy-3,13,15-hexadecatrien-1-yl]-4,5-dihydroxytetrahydro-2H -pyran-2-yl}-1,5,6-trihydroxy-4-methylenhexyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}-1,4,8,12,17,18,22,23,24,29,30-undecahydroxy-16,21,28-trimethyl-6-hentriacontanon (non-preferred name) [German] [ACD/IUPAC Name]
(4S,12R,16R,17R,18R,21S,22R,23S,24R,28R,29R,30R)-31-{(2R,3S,4R,5S,6R)-6-[(1S,5S,6S)-6-{(2S,4S,5S,6S)-6-[(1R,2R,3E,13E,15E)-16-Chloro-1,2-dihydroxy-3,13,15-hexadecatrien-1-yl]-4,5-dihydroxytetrahydro-2 H-pyran-2-yl}-1,5,6-trihydroxy-4-methylenehexyl]-3,4,5-trihydroxytetrahydro-2H-pyran-2-yl}-1,4,8,12,17,18,22,23,24,29,30-undecahydroxy-16,21,28-trimethyl-6-hentriacontanone (non-preferred name) [ACD/IUPAC Name]
(4S,12R,16R,17R,18R,21S,22R,23S,24R,28R,29R,30R)-31-{(2R,3S,4R,5S,6R)-6-[(1S,5S,6S)-6-{(2S,4S,5S,6S)-6-[(1R,2R,3E,13E,15E)-16-Chloro-1,2-dihydroxy-3,13,15-hexadécatrién-1-yl]-4,5-dihydroxytétrahydro-2 H-pyran-2-yl}-1,5,6-trihydroxy-4-méthylènehexyl]-3,4,5-trihydroxytétrahydro-2H-pyran-2-yl}-1,4,8,12,17,18,22,23,24,29,30-undécahydroxy-16,21,28-triméthyl-6-héntriacontanone (non-preferred name) [French] [ACD/IUPAC Name]
D-erythro-L-galacto-D-manno-L-gulo-D-talo-Octacositol, 13,17:24,28-dianhydro-28-C-[(1R,2R,3E,13E,15E)-16-chloro-1,2-dihydroxy-3,13,15-hexadecatrien-1-yl]-1,2,6,7,8,9,12,19,20,21,25-undecadeoxy-2-[(3R, 4R,5R,9R,17S)-3,4,9,13,17,20-hexahydroxy-5-methyl-15-oxoeicosyl]-9-methyl-21-methylene-, (28S)- [ACD/Index Name]

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

Density: 1.3±0.1 g/cm3
Boiling Point: 1358.4±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 231.0±6.0 kJ/mol
Flash Point: 775.3±34.3 °C
Index of Refraction: 1.574
Molar Refractivity: 347.8±0.3 cm3
#H bond acceptors: 24
#H bond donors: 21
#Freely Rotating Bonds: 51
#Rule of 5 Violations: 3
ACD/LogP: -0.97
ACD/LogD (pH 5.5): -0.60
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 11.28
ACD/LogD (pH 7.4): -0.60
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 11.28
Polar Surface Area: 460 Å2
Polarizability: 137.9±0.5 10-24cm3
Surface Tension: 64.7±3.0 dyne/cm
Molar Volume: 1054.6±3.0 cm3

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