1 2D Structure

2D Structure

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(8S,9S,13R,14S)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol

2.1.2 InChI

InChI=1S/C18H22O/c1-18-9-2-3-17(18)16-6-4-12-11-13(19)5-7-14(12)15(16)8-10-18/h2,5,7,9,11,15-17,19H,3-4,6,8,10H2,1H3/t15-,16-,17+,18+/m1/s1

2.1.3 InChI Key

CRMOMCHYBNOFIV-BDXSIMOUSA-N

2.1.4 Canonical SMILES

CC12CCC3C(C1CC=C2)CCC4=C3C=CC(=C4)O

2.1.5 Isomeric SMILES

C[C@]12CC[C@H]3[C@H]([C@@H]1CC=C2)CCC4=C3C=CC(=C4)O

2.2 Other Identifiers

2.2.1 UNII

4QD0FTG3VT

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1,3,5,(10),16-estratetraen-3-ol

2.3.2 Depositor-Supplied Synonyms

1. Estratetraenol

2. 1150-90-9

3. 16-estratetraen-3-ol

4. 4qd0ftg3vt

5. 1,3,5(10),16-estratetraen-3-ol

6. Chebi:62849

7. (8s,9s,13r,14s)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-ol

8. Oestra-1,3,5(10),16-tetraen-3-ol

9. Unii-4qd0ftg3vt

10. 1,3,5,(10),16-estratetraen-3-ol

11. Compound-742

12. Estratetraenol [inci]

13. Schembl1249500

14. Chembl1080216

15. Dtxsid80921587

16. Zinc6067718

17. Akos028108906

18. 1,3,5(10)-16-estratetraen-3-ol

19. Estra-1(10),2,4,16-tetraen-3-ol

20. F20839

21. 150e909

22. Q5401785

23. (3as,3bs,9bs,11ar)-11a-methyl-3h,3ah,3bh,4h,5h,9bh,10h,11h,11ah-cyclopenta[a]phenanthren-7-ol

2.4 Create Date

2005-08-08

3 Chemical and Physical Properties

Molecular Formula	C₁₈H₂₂O
Molecular Weight	254.4 g/mol
XLogP3	5.1
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	1
Rotatable Bond Count	0
Exact Mass	254.167065321 g/mol
Monoisotopic Mass	254.167065321 g/mol
Topological Polar Surface Area	20.2 Å²
Heavy Atom Count	19
Formal Charge	0
Complexity	387
Isotope Atom Count	0
Defined Atom Stereocenter Count	4
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

Estratetraenol

Estratetraenol

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