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Also known as: 101692-02-8, (1r,2r,3as,9as)-1-((s)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[b]naphthalene-2,5-diol, (1r,2r,3as,9as)-2,3,3a,4,9,9a-hexahydro-1-[(3s)-3-hydroxyoctyl]-1h-benz[f]indene-2,5-diol, I3u17tzj64, (1r,2r,3as,9as)-1-[(3s)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[g]naphthalene-2,5-diol, (1r,2r,3as,9as)-1-[(s)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[b]naphthalene-2,5-diol
Molecular Formula
C21H32O3
Molecular Weight
332.5  g/mol
InChI Key
UTGPMEMKMRVGNE-HUTLKBDOSA-N
FDA UNII
I3U17TZJ64

101692-02-8
1 2D Structure

101692-02-8

2 Identification
2.1 Computed Descriptors
2.1.1 IUPAC Name
(1R,2R,3aS,9aS)-1-[(3S)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1H-cyclopenta[g]naphthalene-2,5-diol
2.1.2 InChI
InChI=1S/C21H32O3/c1-2-3-4-7-16(22)9-10-17-18-11-14-6-5-8-20(23)19(14)12-15(18)13-21(17)24/h5-6,8,15-18,21-24H,2-4,7,9-13H2,1H3/t15-,16-,17+,18-,21+/m0/s1
2.1.3 InChI Key
UTGPMEMKMRVGNE-HUTLKBDOSA-N
2.1.4 Canonical SMILES
CCCCCC(CCC1C(CC2C1CC3=C(C2)C(=CC=C3)O)O)O
2.1.5 Isomeric SMILES
CCCCC[C@@H](CC[C@H]1[C@@H](C[C@H]2[C@@H]1CC3=C(C2)C(=CC=C3)O)O)O
2.2 Other Identifiers
2.2.1 UNII
I3U17TZJ64
2.3 Synonyms
2.3.1 Depositor-Supplied Synonyms

1. 101692-02-8

2. (1r,2r,3as,9as)-1-((s)-3-hydroxyoctyl)-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[b]naphthalene-2,5-diol

3. (1r,2r,3as,9as)-2,3,3a,4,9,9a-hexahydro-1-[(3s)-3-hydroxyoctyl]-1h-benz[f]indene-2,5-diol

4. I3u17tzj64

5. (1r,2r,3as,9as)-1-[(3s)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[g]naphthalene-2,5-diol

6. (1r,2r,3as,9as)-1-[(s)-3-hydroxyoctyl]-2,3,3a,4,9,9a-hexahydro-1h-cyclopenta[b]naphthalene-2,5-diol

7. (1r,2r,3as,9as)-2,3,3a,4,9,9a-hexahydro-l-((3s)-3-hydroxyoctyl)-1h-benz(f)inden-2,5-diol

8. 1h-benz(f)indene-2,5-diol, 2,3,3a,4,9,9a-hexahydro-1-((3s)-3-hydroxyoctyl)-, (1r,2r,3as,9as)-

9. (1r,2r,3as,9as)-2,3,3a,4,9,9a-hexahydro-1-((3s)-3-hydroxyoctyl)-1h-benz[f]indene-2,5-diol

10. Unii-i3u17tzj64

11. Schembl433054

12. Utgpmemkmrvgne-hutlkbdosa-n

13. Amy21976

14. Akos030524395

15. F52929

16. A908155

17. (1r,2r,3as,9as)-1-[(3s)-3-hydroxyoctyl]-1h,2h,3h,3ah,4h,9h,9ah-cyclopenta[b]naphthalene-2,5-diol

18. (1r,2r,3as,9as)-2,3,3a,4,9,9a-hexahydro-1-((s)-3-hydroxyoctyl)-1h-cyclopenta[b]naphthalene-2,5-diol

2.4 Create Date
2006-10-26
3 Chemical and Physical Properties
Molecular Weight 332.5 g/mol
Molecular Formula C21H32O3
XLogP34.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count3
Rotatable Bond Count7
Exact Mass g/mol
Monoisotopic Mass g/mol
Topological Polar Surface Area60.7
Heavy Atom Count24
Formal Charge0
Complexity385
Isotope Atom Count0
Defined Atom Stereocenter Count5
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently Bonded Unit Count1

BUILDING BLOCK

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