2,3,27-Trihydroxy-12-oleanene-23,28-dioic acid; (2β,3β)-form | CAS No. 2163-40-8

2,3,27-Trihydroxy-12-oleanene-23,28-dioic acid; (2β,3β)-form

Basic Information

CAS Number

2163-40-8

Molecular Formula

C30H46O7

Molecular Weight

518.69 g/mol

AD

Basic Physical Properties

Melting Point

240-245 °C(Solv: methanol (67-56-1))

Boiling Point

676.1±55.0 °C(Predicted)

Density

1.28±0.1 g/cm3(Predicted)

CC1(C)CCC2(CCC3(CO)C(=CCC4C5(C)CC(O)C(O)C(C)(C5CCC34C)C(O)=O)C2C1)C(O)=O

InChI

InChI=1S/C30H46O7/c1-25(2)10-11-29(24(36)37)12-13-30(16-31)17(18(29)14-25)6-7-20-26(3)15-19(32)22(33)28(5,23(34)35)21(26)8-9-27(20,30)4/h6,18-22,31-33H,7-16H2,1-5H3,(H,34,35)(H,36,37)

InChIKey

VGTALXLMFZXQSK-UHFFFAOYSA-N

LogP

4.241500000000003

pKa

4.27±0.70(Predicted)

Topological Polar Surface Area

135.29000000000002 Ų

Hydrogen Bond Donor/Acceptor

5 / 7

Synonyms & References

English

  • 2β,3β,27-Trihydroxy-5α-olean-12-ene-23,28-dioic acid
  • Presenegenin
  • Olean-12-ene-23,28-dioic acid, 2,3,27-trihydroxy-, (2β,3β,4α)-
  • (2beta,3beta)-2,3,27-trihydroxyolean-12-ene-23,28-dioic acid
  • olean-12-ene-23,28-dioic acid, 2,3,27-trihydroxy-, (2beta,3beta)-
  • PRESENEGENIN

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