CAS 101692-02-8

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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

1 2D Structure

CAS 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 Formula	C₂₁H₃₂O₃
Molecular Weight	332.5 g/mol
XLogP3	4.6
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	7
Exact Mass	g/mol
Monoisotopic Mass	g/mol
Topological Polar Surface Area	60.7
Heavy Atom Count	24
Formal Charge	0
Complexity	385
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1