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zaragozic acid A

Molecular FormulaC₃₅H₄₆O₁₄
Average mass690.731 Da
Monoisotopic mass690.288757 Da
ChemSpider ID4942838

- Double-bond stereo
- 10 of 10 defined stereocentres

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

zaragozic acid A

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-methyl-3-methylidene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name)

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylen-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyl-2-octenoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octan-3,4,5-tricarbonsäure (non-preferred n ame) [German] [ACD/IUPAC Name]

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyl-2-octenoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-prefe rred name) [ACD/IUPAC Name]

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenylhexyl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid (non-preferred name)

1117HVX02L

142561-96-4 [RN]

Acide (1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acétoxy-5-méthyl-3-méthylène-6-phénylhexyl]-6-{[(2E,4S,6S)-4,6-diméthyl-2-octenoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylique (non-pr eferred name) [French] [ACD/IUPAC Name]

squalestatin

squalestatin 1

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squalestatin S1

(1R,2S,3S,5S,6R,7R)-5-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenylhexyl]-7-[(E,4S,6S)-4,6-dimethyl-1-oxooct-2-enoxy]-2,6-dihydroxy-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid

(1R,2S,3S,5S,6R,7R)-5-[(4S,5R)-4-acetoxy-5-methyl-3-methylene-6-phenyl-hexyl]-7-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-2,6-dihydroxy-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid

(1R,2S,3S,5S,6R,7R)-5-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenyl-hexyl]-7-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-2,6-dihydroxy-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid

(1R,2S,3S,5S,6R,7R)-5-[(4S,5R)-4-Acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-7-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-2,6-dihydroxy-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid

(1R,2S,3S,5S,6R,7R)-5-[3-[(1S,2R)-1-acetoxy-2-methyl-3-phenyl-propyl]but-3-enyl]-7-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-2,6-dihydroxy-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid

(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,7-dihydroxy-6-((S)-6-methyl-4-methyl-oct-2-enoyloxy)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-6-((E)-(4S,6S)-4,6-dimethyl-oct-2-enoyloxy)-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-(acetyloxy)-5-benzyl-3-methylidenehexyl]-6-{[(2E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy}-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

(1S,3S,4S,5R,6R,7R)-1-[(4S,5R)-4-acetyloxy-5-methyl-3-methylidene-6-phenylhexyl]-6-[(E,4S,6S)-4,6-dimethyloct-2-enoyl]oxy-4,7-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3,4,5-tricarboxylic acid

(7S)-11-acetate 5-[(2E,4S,6S)-4,6-dimethyl-2-octenoate]-2,7-anhydro-3,4-di-C-carboxy-8,9,10,12,13-pentadeoxy-10-methylene-12-(phenylmethyl)-L-erythro-L-glycero-D-altro-7-trideculo-7,4-furanosonic acid

144541-82-2 [RN]

1S-((4S-acetoxy-5R-methyl-3-methylene-6-phenylhexyl)-6-(E)-4S,6S-dimethyloct-2-enoyloxy)-4,7S-dihydroxy-2,8-dioxabicyclo[3.2.1]octane-3S,4S,5R-tricarboxylic acid

7-[3,5-dimethyl-(E)-1-heptenylcarbonyloxy]-2,6-dihydroxy-5-[3-(2-methyl-1-methylcarbonyloxy-3-phenylpropyl)-3-butenyl]-4,8-dioxabicyclo[3.2.1]octane-1,2,3-tricarboxylic acid

7-deoxy zaragozic acid

C075117

GR 105155X

L 694599

L 694599|L-694599|squalestatin|squalestatin 1

L-694599

L-erythro-L-glycero-D-altro-7-Trideculo-7,4-furanosonic acid, 2,7-anhydro-3,4-di-C-carboxy-8,9,10,12,13-pentadeoxy-10-methylene-12-(phenylmethyl)-, 11-acetate 5-(4,6-dimethyl-2-octenoate), (5(2E,4S,6S),7S)-

SQUALASTATIN S1

SQUALESTATINS

UNII:1117HVX02L

UNII-1117HVX02L

UNII-3BUW3S7X69

zaragozic acid

ZGA

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

AIDS027711 [DBID]

AIDS-027711 [DBID]

AIDS111671 [DBID]

AIDS-111671 [DBID]

Experimental data
Predicted - ACD/Labs
Predicted - ChemAxon

Miscellaneous

Chemical Class:

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

Density:	1.4±0.1 g/cm³
Boiling Point:	850.1±65.0 °C at 760 mmHg
Vapour Pressure:	0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization:	129.5±3.0 kJ/mol
Flash Point:	260.9±27.8 °C
Index of Refraction:	1.585
Molar Refractivity:	171.5±0.4 cm³
#H bond acceptors:	14
#H bond donors:	5
#Freely Rotating Bonds:	19
#Rule of 5 Violations:	4

ACD/LogP:	11.23
ACD/LogD (pH 5.5):	1.34
ACD/BCF (pH 5.5):	1.00
ACD/KOC (pH 5.5):	1.00
ACD/LogD (pH 7.4):	1.25
ACD/BCF (pH 7.4):	1.00
ACD/KOC (pH 7.4):	1.00
Polar Surface Area:	223 Å²
Polarizability:	68.0±0.5 10^-24cm³
Surface Tension:	64.0±5.0 dyne/cm
Molar Volume:	511.5±5.0 cm³

Click to predict properties on the Chemicalize site

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zaragozic acid A

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