1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene

C21H33FO — CID 123209578

IUPAC1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene
SMILESCOC1=CCC2(C)C(CCC3C4CCCC(F)C4(C)CCC32)C1
InChIInChI=1S/C21H33FO/c1-20-11-9-15(23-3)13-14(20)7-8-16-17-5-4-6-19(22)21(17,2)12-10-18(16)20/h9,14,16-19H,4-8,10-13H2,1-3H3
InChIKeyDQUDNSAWSAAIGY-UHFFFAOYSA-N
MW320.49 g/mol
LogP5.90
Rot. Bonds1

About 1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene

1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene (PubChem CID 123209578) has the molecular formula C21H33FO and a molecular weight of 320.49 g/mol. Its IUPAC name is 1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene.

Molecular Properties

Compound Name1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene
PubChem CID123209578
Molecular FormulaC21H33FO
Molecular Weight320.49 g/mol
Exact Mass320.25
IUPAC Name1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene
SMILESCOC1=CCC2(C)C(CCC3C4CCCC(F)C4(C)CCC32)C1
InChIInChI=1S/C21H33FO/c1-20-11-9-15(23-3)13-14(20)7-8-16-17-5-4-6-19(22)21(17,2)12-10-18(16)20/h9,14,16-19H,4-8,10-13H2,1-3H3
InChIKeyDQUDNSAWSAAIGY-UHFFFAOYSA-N
XLogP5.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.49
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene?
The IUPAC name of 1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene (CID 123209578) is 1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene.
What is the SMILES notation for 1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene?
The canonical SMILES for 1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene is COC1=CCC2(C)C(CCC3C4CCCC(F)C4(C)CCC32)C1.
What is the InChIKey of 1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene?
The InChIKey is DQUDNSAWSAAIGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33FO/c1-20-11-9-15(23-3)13-14(20)7-8-16-17-5-4-6-19(22)21(17,2)12-10-18(16)20/h9,14,16-19H,4-8,10-13H2,1-3H3.
What are the key properties of 1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene?
1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene has a molecular weight of 320.49 g/mol, XLogP of 5.90, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-8-methoxy-10a,12a-dimethyl-1,2,3,4,4a,4b,5,6,6a,7,10,10b,11,12-tetradecahydrochrysene is sourced from PubChem (CID 123209578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).