ChemSpider 2D Image | (1'R,2S,3'R,6'R,8'R,12'S,14'R,15'R,18'R,19'Z,21'Z,25'R,26'S)-6',15'-Dihydroxy-18'-[(1R)-1-hydroxyethyl]-5',14',26'-trimethyl-11'H,23'H-spiro[oxirane-2,27'-[2,10,13,17,24]pentaoxapentacyclo[23.2.1.0~3, 8~.0~8,26~.0~12,14~]octacosa[4,19,21]triene]-11',23'-dione | C29H38O11

(1'R,2S,3'R,6'R,8'R,12'S,14'R,15'R,18'R,19'Z,21'Z,25'R,26'S)-6',15'-Dihydroxy-18'-[(1R)-1-hydroxyethyl]-5',14',26'-trimethyl-11'H,23'H-spiro[oxirane-2,27'-[2,10,13,17,24]pentaoxapentacyclo[23.2.1.03, 8.08,26.012,14]octacosa[4,19,21]triene]-11',23'-dione

  • Molecular FormulaC29H38O11
  • Average mass562.605 Da
  • Monoisotopic mass562.241394 Da
  • ChemSpider ID4572466

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 12 of 12 defined stereocentres

More details:

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

(1'R,2S,3'R,6'R,8'R,12'S,14'R,15'R,18'R,19'Z,21'Z,25'R,26'S)-6',15'-Dihydroxy-18'-[(1R)-1-hydroxyethyl]-5',14',26'-trimethyl-11'H,23'H-spiro[oxirane-2,27'-[2,10,13,17,24]pentaoxapentacyclo[23.2.1.03, 8.08,26.012,14]octacosa[4,19,21]triene]-11',23'-dione [ACD/IUPAC Name]
63783-94-8 [RN]
baccharinol

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

NSC269756 [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: 826.2±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.6 mmHg at 25°C
Enthalpy of Vaporization: 136.6±6.0 kJ/mol
Flash Point: 272.1±27.8 °C
Index of Refraction: 1.614
Molar Refractivity: 138.7±0.4 cm3
#H bond acceptors: 11
#H bond donors: 3
#Freely Rotating Bonds: 1
#Rule of 5 Violations: 2
ACD/LogP: -0.85
ACD/LogD (pH 5.5): 0.30
ACD/BCF (pH 5.5): 1.00
ACD/KOC (pH 5.5): 34.75
ACD/LogD (pH 7.4): 0.30
ACD/BCF (pH 7.4): 1.00
ACD/KOC (pH 7.4): 34.75
Polar Surface Area: 157 Å2
Polarizability: 55.0±0.5 10-24cm3
Surface Tension: 64.1±5.0 dyne/cm
Molar Volume: 398.0±5.0 cm3

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