ChemSpider 2D Image | (1S,24R,30R,31R,35R)-6,7,13,14,18,19,20-Heptahydroxy-12-(hydroxymethyl)-31,35-dimethyl-30-[(2R)-6-methyl-4-oxo-2-heptanyl]-2,4,9,11,16,23,40-heptaoxaoctacyclo[22.13.2.1~17,21~.0~3,8~.0~10,15~.0~26,34~ .0~27,31~.0~35,39~]tetracont-25-ene-5-carboxylic acid | C45H70O18

(1S,24R,30R,31R,35R)-6,7,13,14,18,19,20-Heptahydroxy-12-(hydroxymethyl)-31,35-dimethyl-30-[(2R)-6-methyl-4-oxo-2-heptanyl]-2,4,9,11,16,23,40-heptaoxaoctacyclo[22.13.2.117,21.03,8.010,15.026,34 .027,31.035,39]tetracont-25-ene-5-carboxylic acid

  • Molecular FormulaC45H70O18
  • Average mass899.026 Da
  • Monoisotopic mass898.456238 Da
  • ChemSpider ID4572803

  • defined stereocentres - 6 of 24 defined stereocentres

More details:

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

(1S,24R,30R,31R,35R)-6,7,13,14,18,19,20-Heptahydroxy-12-(hydroxymethyl)-31,35-dimethyl-30-[(2R)-6-methyl-4-oxo-2-heptanyl]-2,4,9,11,16,23,40-heptaoxaoctacyclo[22.13.2.117,21.03,8.010,15.026,34 .027,31.035,39]tetracont-25-en-5-carbonsäure [German] [ACD/IUPAC Name]
(1S,24R,30R,31R,35R)-6,7,13,14,18,19,20-Heptahydroxy-12-(hydroxymethyl)-31,35-dimethyl-30-[(2R)-6-methyl-4-oxo-2-heptanyl]-2,4,9,11,16,23,40-heptaoxaoctacyclo[22.13.2.117,21.03,8.010,15.026,34 .027,31.035,39]tetracont-25-ene-5-carboxylic acid [ACD/IUPAC Name]
6,10-Epoxy-19,21-ethano-2H,14H,24H-cyclopenta[5,6]naphtho[2,3-j]dipyrano[3,2-b:3',2'-e][1,4,7,12]tetraoxacyclooctadecin-24-carboxylic acid, 16-[(1R)-1,5-dimethyl-3-oxohexyl]-3,4,4a,6,7,8,9,10,11,12a,1 3b,15,16,16a,17,18,18a,19,19a,20,21,22a,25,26,26a,27a-hexacosahydro-3,4,7,8,9,25,26-heptahydroxy-2-(hydroxymethyl)-16a,19-dimethyl-, (12aR,16R,16aR,19R,21S)- [ACD/Index Name]
Acide (1S,24R,30R,31R,35R)-6,7,13,14,18,19,20-heptahydroxy-12-(hydroxyméthyl)-31,35-diméthyl-30-[(2R)-6-méthyl-4-oxo-2-heptanyl]-2,4,9,11,16,23,40-heptaoxaoctacyclo[22.13.2.117,21.03,8.010,15.0 26,34.027,31.035,39]tétracont-25-ène-5-carboxylique [French] [ACD/IUPAC Name]
79154-52-2 [RN]

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

NSC382396 [DBID]

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

Density: 1.4±0.1 g/cm3
Boiling Point: 1050.1±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 173.9±6.0 kJ/mol
Flash Point: 306.1±27.8 °C
Index of Refraction: 1.618
Molar Refractivity: 219.5±0.4 cm3
#H bond acceptors: 18
#H bond donors: 9
#Freely Rotating Bonds: 7
#Rule of 5 Violations: 4
ACD/LogP: 8.49
ACD/LogD (pH 5.5): 2.71
ACD/BCF (pH 5.5): 15.05
ACD/KOC (pH 5.5): 41.14
ACD/LogD (pH 7.4): 1.72
ACD/BCF (pH 7.4): 1.54
ACD/KOC (pH 7.4): 4.22
Polar Surface Area: 281 Å2
Polarizability: 87.0±0.5 10-24cm3
Surface Tension: 73.0±5.0 dyne/cm
Molar Volume: 626.9±5.0 cm3

Click to predict properties on the Chemicalize site


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