(1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene

C22H35FO — CID 54596790

IUPAC(1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
SMILESCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H](C)[C@@H]2F)C1
InChIInChI=1S/C22H35FO/c1-14-5-8-18-17-7-6-15-13-16(24-4)9-11-21(15,2)19(17)10-12-22(18,3)20(14)23/h6,14,16-20H,5,7-13H2,1-4H3/t14-,16+,17?,18?,19?,20+,21+,22+/m1/s1
InChIKeyTUQFITWIDRLLLS-HFZFQHCYSA-N
MW334.52 g/mol
LogP5.94
Rot. Bonds1

About (1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene

(1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene (PubChem CID 54596790) has the molecular formula C22H35FO and a molecular weight of 334.52 g/mol. Its IUPAC name is (1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene.

Molecular Properties

Compound Name(1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
PubChem CID54596790
Molecular FormulaC22H35FO
Molecular Weight334.52 g/mol
Exact Mass334.27
IUPAC Name(1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
SMILESCO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H](C)[C@@H]2F)C1
InChIInChI=1S/C22H35FO/c1-14-5-8-18-17-7-6-15-13-16(24-4)9-11-21(15,2)19(17)10-12-22(18,3)20(14)23/h6,14,16-20H,5,7-13H2,1-4H3/t14-,16+,17?,18?,19?,20+,21+,22+/m1/s1
InChIKeyTUQFITWIDRLLLS-HFZFQHCYSA-N
XLogP5.94
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.52
LogP ≤ 55.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene?
The IUPAC name of (1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene (CID 54596790) is (1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene.
What is the SMILES notation for (1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene?
The canonical SMILES for (1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene is CO[C@H]1CC[C@@]2(C)C(=CCC3C2CC[C@@]2(C)C3CC[C@@H](C)[C@@H]2F)C1.
What is the InChIKey of (1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene?
The InChIKey is TUQFITWIDRLLLS-HFZFQHCYSA-N. The full InChI is InChI=1S/C22H35FO/c1-14-5-8-18-17-7-6-15-13-16(24-4)9-11-21(15,2)19(17)10-12-22(18,3)20(14)23/h6,14,16-20H,5,7-13H2,1-4H3/t14-,16+,17?,18?,19?,20+,21+,22+/m1/s1.
What are the key properties of (1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene?
(1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene has a molecular weight of 334.52 g/mol, XLogP of 5.94, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8S,10aR,12aS)-1-fluoro-8-methoxy-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene is sourced from PubChem (CID 54596790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).