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

C21H32F2 — CID 54596718

IUPAC(1S,2R,8S,10aR,12aS)-1,8-difluoro-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
SMILESC[C@@H]1CCC2C3CC=C4C[C@@H](F)CC[C@]4(C)C3CC[C@]2(C)[C@H]1F
InChIInChI=1S/C21H32F2/c1-13-4-7-17-16-6-5-14-12-15(22)8-10-20(14,2)18(16)9-11-21(17,3)19(13)23/h5,13,15-19H,4,6-12H2,1-3H3/t13-,15+,16?,17?,18?,19+,20+,21+/m1/s1
InChIKeyUEILQXVVJHZGQK-KYFJQHFKSA-N
MW322.48 g/mol
LogP6.26
Rot. Bonds

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

(1S,2R,8S,10aR,12aS)-1,8-difluoro-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene (PubChem CID 54596718) has the molecular formula C21H32F2 and a molecular weight of 322.48 g/mol. Its IUPAC name is (1S,2R,8S,10aR,12aS)-1,8-difluoro-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)-1,8-difluoro-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
PubChem CID54596718
Molecular FormulaC21H32F2
Molecular Weight322.48 g/mol
Exact Mass322.25
IUPAC Name(1S,2R,8S,10aR,12aS)-1,8-difluoro-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene
SMILESC[C@@H]1CCC2C3CC=C4C[C@@H](F)CC[C@]4(C)C3CC[C@]2(C)[C@H]1F
InChIInChI=1S/C21H32F2/c1-13-4-7-17-16-6-5-14-12-15(22)8-10-20(14,2)18(16)9-11-21(17,3)19(13)23/h5,13,15-19H,4,6-12H2,1-3H3/t13-,15+,16?,17?,18?,19+,20+,21+/m1/s1
InChIKeyUEILQXVVJHZGQK-KYFJQHFKSA-N
XLogP6.26
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.48
LogP ≤ 56.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

Analyze (1S,2R,8S,10aR,12aS)-1,8-difluoro-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)-1,8-difluoro-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)-1,8-difluoro-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene (CID 54596718) is (1S,2R,8S,10aR,12aS)-1,8-difluoro-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)-1,8-difluoro-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)-1,8-difluoro-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene is C[C@@H]1CCC2C3CC=C4C[C@@H](F)CC[C@]4(C)C3CC[C@]2(C)[C@H]1F.
What is the InChIKey of (1S,2R,8S,10aR,12aS)-1,8-difluoro-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene?
The InChIKey is UEILQXVVJHZGQK-KYFJQHFKSA-N. The full InChI is InChI=1S/C21H32F2/c1-13-4-7-17-16-6-5-14-12-15(22)8-10-20(14,2)18(16)9-11-21(17,3)19(13)23/h5,13,15-19H,4,6-12H2,1-3H3/t13-,15+,16?,17?,18?,19+,20+,21+/m1/s1.
What are the key properties of (1S,2R,8S,10aR,12aS)-1,8-difluoro-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene?
(1S,2R,8S,10aR,12aS)-1,8-difluoro-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene has a molecular weight of 322.48 g/mol, XLogP of 6.26, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,8S,10aR,12aS)-1,8-difluoro-2,10a,12a-trimethyl-1,2,3,4,4a,4b,5,7,8,9,10,10b,11,12-tetradecahydrochrysene is sourced from PubChem (CID 54596718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).