Ruscogenin

Synopsis, Chemistry

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Also known as: 472-11-7, Bxi92r2vuj, Chebi:8913, Spirost-5-ene-1,3-diol, (1b,3b,25r)-, (1beta,3beta,25r)-spirost-5-ene-1,3-diol, (25r)-spirost-5-en-1beta,3beta-diol

Molecular Formula

C₂₇H₄₂O₄

Molecular Weight

430.6 g/mol

InChI Key

QMQIQBOGXYYATH-IDABPMKMSA-N

FDA UNII

BXI92R2VUJ

ruscogenin is a natural product found in Sansevieria ehrenbergii, Cordyline rubra, and other organisms with data available.

1 2D Structure

Ruscogenin

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(1S,2S,4S,5'R,6R,7S,8R,9S,12S,13R,14R,16R)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol

2.1.2 InChI

InChI=1S/C27H42O4/c1-15-7-10-27(30-14-15)16(2)24-22(31-27)13-21-19-6-5-17-11-18(28)12-23(29)26(17,4)20(19)8-9-25(21,24)3/h5,15-16,18-24,28-29H,6-14H2,1-4H3/t15-,16+,18-,19-,20+,21+,22+,23-,24+,25+,26+,27-/m1/s1

2.1.3 InChI Key

QMQIQBOGXYYATH-IDABPMKMSA-N

2.1.4 Canonical SMILES

CC1CCC2(C(C3C(O2)CC4C3(CCC5C4CC=C6C5(C(CC(C6)O)O)C)C)C)OC1

2.1.5 Isomeric SMILES

C[C@@H]1CC[C@@]2([C@H]([C@H]3[C@@H](O2)C[C@@H]4[C@@]3(CC[C@H]5[C@H]4CC=C6[C@@]5([C@@H](C[C@@H](C6)O)O)C)C)C)OC1

2.2 Other Identifiers

2.2.1 UNII

BXI92R2VUJ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. Ruscogenin, (1beta,3alpha,25r)-isomer

2. Ruscogenin, (1beta,3alpha,25s)-isomer

3. Ruscorectal

2.3.2 Depositor-Supplied Synonyms

1. 472-11-7

2. Bxi92r2vuj

3. Chebi:8913

4. Spirost-5-ene-1,3-diol, (1b,3b,25r)-

5. (1beta,3beta,25r)-spirost-5-ene-1,3-diol

6. (25r)-spirost-5-en-1beta,3beta-diol

7. Unii-bxi92r2vuj

8. Ruscogenins

9. Ruscorectal (tn)

10. Einecs 207-447-2

11. (25r)-spirost-5-ene-1beta,3beta-diol

12. Ruscogenin [inci]

13. Ruscogenin [mart.]

14. Ruscogenin [who-dd]

15. Schembl147884

16. Spirost-5-ene-1,3-diol, (1.beta.,3.beta.,25r)-

17. Chembl1169820

18. Ruscogenin, >=98% (hplc)

19. Dtxsid401019319

20. Hy-n0496

21. Zinc8234225

22. Lmst01080038

23. Mfcd00210550

24. Ccg-269015

25. Ac-34398

26. Cs-0009017

27. N2405

28. S9183

29. C08909

30. D08498

31. Q-201689

32. (25r)-spirost-5-ene-1.beta.,3.beta.-diol

33. Q27108184

34. Spirost-5-ene-1.beta.,3.beta.-diol, (25r)-

35. (1s,2s,4s,5'r,6r,7s,8r,9s,12s,13r,14r,16r)-5',7,9,13-tetramethylspiro[5-oxapentacyclo[10.8.0.02,9.04,8.013,18]icos-18-ene-6,2'-oxane]-14,16-diol

2.4 Create Date

2005-06-24

3 Chemical and Physical Properties

Molecular Formula	C₂₇H₄₂O₄
Molecular Weight	430.6 g/mol
XLogP3	4.7
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	4
Rotatable Bond Count	0
Exact Mass	430.30830982 g/mol
Monoisotopic Mass	430.30830982 g/mol
Topological Polar Surface Area	58.9 Å²
Heavy Atom Count	31
Formal Charge	0
Complexity	779
Isotope Atom Count	0
Defined Atom Stereocenter Count	12
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1