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Remodulin

  • Name Remodulin
  • EINECS808-233-7
  • CAS No. 81846-19-7
  • Density1.158 g/cm3
  • PSA89.82000
  • LogP2.24850
  • SolubilityN/A
  • Melting Point121-123°
  • FormulaC23H34O5
  • Boiling Point587.1 °C at 760 mmHg
  • Molecular Weight390.52
  • Flash Point199.3 °C
  • Transport InformationN/A
  • AppearanceN/A
  • Safety
  • Risk CodesN/A
  • Molecular Structure
    Molecular Structure of 81846-19-7 (REMODULIN)
  • Hazard SymbolsN/A
  • SynonymsN/A
  • Article Data22

Remodulin Specification

The Uniprost, with the CAS registry number 81846-19-7, has the systematic name of ({(1S,2S,3aR,9aR)-2-hydroxy-1-[(3R)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[b]naphthalen-5-yl}oxy)acetic acid. And the molecular formula of the chemical is C23H34O5.

The characteristics of Uniprost are as followings: (1)ACD/LogP: 4.40; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.11; (4)ACD/LogD (pH 7.4): 0.78; (5)ACD/BCF (pH 5.5): 6.6; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 29.91; (8)ACD/KOC (pH 7.4): 1.41; (9)#H bond acceptors: 5; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 53.99 Å2; (13)Index of Refraction: 1.553; (14)Molar Refractivity: 108.01 cm3; (15)Molar Volume: 337.1 cm3; (16)Polarizability: 42.81×10-24cm3; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.158 g/cm3; (19)Flash Point: 199.3 °C; (20)Enthalpy of Vaporization: 92.21 kJ/mol; (21)Boiling Point: 587.1 °C at 760 mmHg; (22)Vapour Pressure: 1.25E-14 mmHg at 25°C.

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(O)COc1cccc2c1C[C@@H]3C[C@H](O)[C@H]([C@@H]3C2)CC[C@H](O)CCCCC
(2)InChI: InChI=1/C23H34O5/c1-2-3-4-7-17(24)9-10-18-19-11-15-6-5-8-22(28-14-23(26)27)20(15)12-16(19)13-21(18)25/h5-6,8,16-19,21,24-25H,2-4,7,9-14H2,1H3,(H,26,27)/t16-,17-,18+,19-,21+/m1/s1
(3)InChIKey: PAJMKGZZBBTTOY-YRIDSSQKBU

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