ChemSpider 2D Image | papulacandin B | C47H64O17

papulacandin B

  • Molecular FormulaC47H64O17
  • Average mass901.001 Da
  • Monoisotopic mass900.414368 Da
  • ChemSpider ID4940858
  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 10 of 13 defined stereocentres


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

(1S,3'R,4'R,5'R,6'R)-3',5,7-Trihydroxy-5'-({6-O-[(2E,4E,6E)-8-hydroxy-2,4,6-decatrienoyl]-β-D-galactopyranosyl}oxy)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,8E,10E)-7-hydroxy-8,14-dimethyl-2,4,8,10-hexadecatetraenoate [ACD/IUPAC Name]
(1S,3'R,4'R,5'R,6'R)-3',5,7-Trihydroxy-5'-({6-O-[(2E,4E,6E)-8-hydroxy-2,4,6-decatrienoyl]-β-D-galactopyranosyl}oxy)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl -(2E,4E,8E,10E)-7-hydroxy-8,14-dimethyl-2,4,8,10-hexadecatetraenoat [German] [ACD/IUPAC Name]
(2E,4E,8E,10E)-7-Hydroxy-8,14-diméthyl-2,4,8,10-hexadécatétraénoate de (1S,3'R,4'R,5'R,6'R)-3',5,7-trihydroxy-5'-({6-O-[(2E,4E,6E)-8-hydroxy-2,4,6-decatrienoyl]-β-D-galactopyranosyl}oxy)-6'-(hydrox yméthyl)-3',4',5',6'-tétrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yle [French] [ACD/IUPAC Name]
2,4,8,10-Hexadecatetraenoic acid, 7-hydroxy-8,14-dimethyl-, (1S,3'R,4'R,5'R,6'R)-3',4',5',6'-tetrahydro-3',5,7-trihydroxy-6'-(hydroxymethyl)-5'-[[6-O-[(2E,4E,6E)-8-hydroxy-1-oxo-2,4,6-decatrien-1-yl]- ;β-D-galactopyranosyl]oxy]spiro[isobenzofuran-1(3H),2'-[2H]pyran]-4'-yl ester, (2E,4E,8E,10E)- [ACD/Index Name]
papulacandin B [Wiki]
(1S,3'R,4'R,5'R,6'R)-3',5,7-trihydroxy-5'-({6-O-[(2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl]-β-D-galactopyranosyl}oxy)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl
(1S,3'R,4'R,5'R,6'R)-3',5,7-trihydroxy-5'-({6-O-[(2E,4E,6E)-8-hydroxydeca-2,4,6-trienoyl]-β-D-galactopyranosyl}oxy)-6'-(hydroxymethyl)-3',4',5',6'-tetrahydro-3H-spiro[2-benzofuran-1,2'-pyran]-4'-yl (2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
(2E,4E,8E,10E)-7-hydroxy-8,14-dimethylhexadeca-2,4,8,10-tetraenoate
2,4,8,10-hexadecatetraenoic acid, 7-hydroxy-8,14-dimethyl-, (1S,3'R,4'R,5'R,6'R)-3',4',5',6'-tetrahydro-3',5,7-trihydroxy-6'-(hydroxymethyl)-5'-[[6-O-[(2E,4E,6E)-8-hydroxy-1-oxo-2,4,6-decatrien-1-yl]-β-D-galactopyranosyl]oxy]spiro[isobenzofuran-1(3H),2'-[2H]pyran]-4'-yl ester, (2E,4E,8E,10E)-
61032-80-2 [RN]
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Validated by Experts, Validated by Users, Non-Validated, Removed by Users

AIDS008605 [DBID]
AIDS-008605 [DBID]

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module

Density: 1.4±0.1 g/cm3
Boiling Point: 1079.8±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 165.9±3.0 kJ/mol
Flash Point: 311.7±27.8 °C
Index of Refraction: 1.626
Molar Refractivity: 233.9±0.4 cm3
#H bond acceptors: 17
#H bond donors: 9
#Freely Rotating Bonds: 23
#Rule of 5 Violations: 4
ACD/LogP: 8.74
ACD/LogD (pH 5.5): 5.17
ACD/BCF (pH 5.5): 5001.53
ACD/KOC (pH 5.5): 15456.77
ACD/LogD (pH 7.4): 5.17
ACD/BCF (pH 7.4): 4957.12
ACD/KOC (pH 7.4): 15319.53
Polar Surface Area: 272 Å2
Polarizability: 92.7±0.5 10-24cm3
Surface Tension: 71.5±5.0 dyne/cm
Molar Volume: 660.2±5.0 cm3

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