Product Name

  • Name

    Benzylhepta-O-acetyl-b-D-lactoside4%CaCO3

  • EINECS
  • CAS No. 67310-53-6
  • Article Data8
  • CAS DataBase
  • Density 1.345 g/cm3
  • Solubility
  • Melting Point 141-143°C
  • Formula C33H42O18
  • Boiling Point 718.145 °C at 760 mmHg
  • Molecular Weight 726.686
  • Flash Point 291.497 °C
  • Transport Information
  • Appearance
  • Safety
  • Risk Codes
  • Molecular Structure Molecular Structure of 67310-53-6 (Benzylhepta-O-acetyl-b-D-lactoside4%CaCO3)
  • Hazard Symbols
  • Synonyms N-Hexadecanoyl-L-alanine
  • PSA 221.02000
  • LogP 0.82290

Benzyl hepta-O-acetyl beta-D-lactose Specification

The Systematic name of Benzyl hepta-O-acetyl beta-D-lactose is [(3R,4S,5S,6R)-4,5-diacetoxy-6-benzyloxy-3-[(2S,3S,4S,5S)-3,4,5-triacetoxy-6-(acetoxymethyl)tetrahydropyran-2-yl]oxy-tetrahydropyran-2-yl]methyl acetate. With the CAS registry number 67310-53-6, it is also named as Benzylhepta-O-acetyl-b-D-lactoside4%CaCO3. The product's Molecular Formula is C33H42O18 and its Molecular Weight is 726.677. 

The other characteristics of this product can be summarized as: (1)ACD/LogP: 3.15 ; (2) # of Rule of 5 Violations: 2 ; (3)ACD/LogD (pH 5.5): 3.149 ; (4)ACD/LogD (pH 7.4): 3.149 ; (5)ACD/BCF (pH 5.5): 145.565 ; (6)ACD/BCF (pH 7.4): 145.565 ; (7)ACD/KOC (pH 5.5): 1230.054 ; (8)ACD/KOC (pH 7.4): 1230.054 ; (9)H bond acceptors: 18 ; (10)H bond donors: 0 ; (11)Freely Rotating Bonds: 21 ; (12)Polar Surface Area: 221.02  Å2 ; (13)Index of Refraction: 1.532 ; (14)Molar Refractivity: 167.44 cm3 ; (15)Molar Volume: 540.453 cm3 ; (16)Surface Tension: 54.155 dyne/cm ; (17) Density: 1.345 g/cm3 ; (18)Flash Point: 291.497 °C ; (19)Enthalpy of Vaporization: 104.937 kJ/mol ; (20)Boiling Point: 718.145 °C at 760 mmHg ; (21)Vapour Pressure: 0 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES:CC(=O)OCC1[C@H]([C@@H]([C@@H]([C@@H](O1)OCc2ccccc2)OC(=O)C)OC(=O)C)O[C@H]3[C@H]([C@H]([C@H](C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
(2)InChI:InChI=1/C33H42O18/c1-16(34)41-14-24-26(44-18(3)36)28(45-19(4)37)31(48-22(7)40)33(50-24)51-27-25(15-42-17(2)35)49-32(43-13-23-11-9-8-10-12-23)30(47-21(6)39)29(27)46-20(5)38/h8-12,24-33H,13-15H2,1-7H3/t24,25,26-,27+,28-,29-,30-,31-,32+,33-/m0/s1
(3)InChIKey:BDMTWMBGISDBOQ-AADUBARGBD
(4)Std. InChI:InChI=1S/C33H42O18/c1-16(34)41-14-24-26(44-18(3)36)28(45-19(4)37)31(48-22(7)40)33(50-24)51-27-25(15-42-17(2)35)49-32(43-13-23-11-9-8-10-12-23)30(47-21(6)39)29(27)46-20(5)38/h8-12,24-33H,13-15H2,1-7H3/t24,25,26-,27+,28-,29-,30-,31-,32+,33-/m0/s1
(5)Std. InChIKey:BDMTWMBGISDBOQ-AADUBARGSA-N

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