ChemSpider 2D Image | (1'R,2S,4'S,5S,6R,8'R,12'S,13'S,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.1~4,8~.0~20,24~]pentac
osa[10,14,16,22]tetraen]-12'-yl (4xi)-2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-alpha-L-arabino-hexopyranosyl)-3-O-methyl-L-threo-hexopyranoside | C48H72O14

(1'R,2S,4'S,5S,6R,8'R,12'S,13'S,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pentac osa[10,14,16,22]tetraen]-12'-yl (4ξ)-2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-L-threo-hexopyranoside

  • Molecular FormulaC48H72O14
  • Average mass873.077 Da
  • Monoisotopic mass872.492188 Da
  • ChemSpider ID5140631
  • defined stereocentres - 17 of 20 defined stereocentres


More details:






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

(1'R,2S,4'S,5S,6R,8'R,12'S,13'S,20'R,21'R,24'S)-6-[(2S)-2-Butanyl]-21',24'-dihydroxy-5,11',13',22'-tetramethyl-2'-oxo-5,6-dihydrospiro[pyran-2,6'-[3,7,19]trioxatetracyclo[15.6.1.14,8.020,24]pentac osa[10,14,16,22]tetraen]-12'-yl (4ξ)-2,6-dideoxy-4-O-(2,6-dideoxy-3-O-methyl-α-L-arabino-hexopyranosyl)-3-O-methyl-L-threo-hexopyranoside [ACD/IUPAC Name]

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

DivK1c_000676 [DBID]
KBio1_000676 [DBID]
KBio2_000937 [DBID]
KBio2_003505 [DBID]
KBio2_006073 [DBID]
KBio3_002373 [DBID]
KBioGR_001148 [DBID]
KBioSS_000937 [DBID]
NINDS_000676 [DBID]
SPBio_001098 [DBID]
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Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.2±0.1 g/cm3
Boiling Point: 940.9±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 155.3±6.0 kJ/mol
Flash Point: 268.1±27.8 °C
Index of Refraction: 1.571
Molar Refractivity: 230.6±0.4 cm3
#H bond acceptors: 14
#H bond donors: 3
#Freely Rotating Bonds: 8
#Rule of 5 Violations: 3
ACD/LogP: 6.49
ACD/LogD (pH 5.5): 5.94
ACD/BCF (pH 5.5): 19175.74
ACD/KOC (pH 5.5): 40474.42
ACD/LogD (pH 7.4): 5.94
ACD/BCF (pH 7.4): 19175.29
ACD/KOC (pH 7.4): 40473.48
Polar Surface Area: 170 Å2
Polarizability: 91.4±0.5 10-24cm3
Surface Tension: 52.5±5.0 dyne/cm
Molar Volume: 701.7±5.0 cm3

Click to predict properties on the Chemicalize site






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