Tribulosin | CAS No. 79974-46-2

Tribulosin

Basic Information

View in Editor

CAS Number

79974-46-2

Molecular Formula

C55H90O25

Molecular Weight

1151.3 g/mol

Chemical Classification

Basic Chemical Raw Materials Organic Chemicals Ethers

Basic Chemical Raw Materials Organic Chemicals Heterocyclic Compounds

Pharmaceutical Chemicals Pharmaceutical Intermediates Heterocyclic Intermediates

Polymers and Plastics Thermoplastics Polyolefins

Laboratory Chemicals Research Chemicals Biochemical Reagents

Basic Physical Properties

Melting Point

272-277 °C

Density

1.50

SMILES

View in Editor

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CCC6C5(CCC(C6)OC7C(C(C(C(O7)CO)OC8C(C(C(C(O8)CO)O)OC9C(C(C(CO9)O)O)O)OC2C(C(C(CO2)O)O)O)O)OC2C(C(C(C(O2)C)O)O)O)C)C)C)OC1

InChI

InChI=1S/C55H90O25/c1-21-8-13-55(71-18-21)22(2)34-31(80-55)15-28-26-7-6-24-14-25(9-11-53(24,4)27(26)10-12-54(28,34)5)73-51-46(78-50-42(67)39(64)35(60)23(3)72-50)43(68)44(33(17-57)75-51)76-52-47(79-49-41(66)37(62)30(59)20-70-49)45(38(63)32(16-56)74-52)77-48-40(65)36(61)29(58)19-69-48/h21-52,56-68H,6-20H2,1-5H3/t21-,22-,23-,24-,25-,26+,27-,28-,29+,30+,31-,32+,33+,34-,35-,36-,37-,38+,39+,40+,41+,42+,43-,44-,45-,46+,47+,48-,49-,50-,51+,52-,53-,54-,55+/m0/s1

InChIKey

YYCFEJVBMMGRLX-BTLNAVNBSA-N

LogP

-2.7793999999999883

Topological Polar Surface Area

373.7500000000001 Å²

Hydrogen Bond Donor/Acceptor

13 / 25

Complexity

2090

Synonyms & References

English

79974-46-2
CHEMBL4104618
Tribulosin, analytical standard
DTXSID30746863
Tribulosin
(3beta,5alpha,25S)-Spirostan-3-yl 6-deoxy-alpha-L-mannopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->2)-[beta-D-xylopyranosyl-(1->3)]-beta-D-glucopyranosyl-(1->4)]-beta-D-galactopyranoside
&acirc
tribulosin
,5R,25S)-spirostan- 3-yl O-6-deoxy-R-L-mannopyranosyl- (1...
-Dglucopyranosyl-( 1f4)]-
-D-xylopyranosy
-D-xylopyranosyl-(1f3)]-&acirc
(3β,5α,25S)-Spirostan-3-yl 6-deoxy-α-L-mannopyranosyl-(1→2)-O-[O-β-D-xylopyranosyl-(1→2)-O-[β-D-xylopyranosyl-(1→3)]-β-D-glucopyranosyl-(1→4)]-β-D-galactopyranoside