(11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine

C27H33FN2 — CID 145492819

IUPAC(11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine
SMILESC[C@H]1C[C@@]2(C)C(CC[C@@H]2C)C2CCc3c(ccc(C#N)c3F)C21.Cc1ccncc1
InChIInChI=1S/C21H26FN.C6H7N/c1-12-10-21(3)13(2)4-9-18(21)17-8-7-16-15(19(12)17)6-5-14(11-23)20(16)22;1-6-2-4-7-5-3-6/h5-6,12-13,17-19H,4,7-10H2,1-3H3;2-5H,1H3/t12-,13-,17?,18?,19?,21+;/m0./s1
InChIKeyWPEIHHLVGNPNBQ-GHWOOIOLSA-N
MW404.57 g/mol
LogP6.83
Rot. Bonds

About (11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine

(11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine (PubChem CID 145492819) has the molecular formula C27H33FN2 and a molecular weight of 404.57 g/mol. Its IUPAC name is (11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine.

Molecular Properties

Compound Name(11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine
PubChem CID145492819
Molecular FormulaC27H33FN2
Molecular Weight404.57 g/mol
Exact Mass404.26
IUPAC Name(11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine
SMILESC[C@H]1C[C@@]2(C)C(CC[C@@H]2C)C2CCc3c(ccc(C#N)c3F)C21.Cc1ccncc1
InChIInChI=1S/C21H26FN.C6H7N/c1-12-10-21(3)13(2)4-9-18(21)17-8-7-16-15(19(12)17)6-5-14(11-23)20(16)22;1-6-2-4-7-5-3-6/h5-6,12-13,17-19H,4,7-10H2,1-3H3;2-5H,1H3/t12-,13-,17?,18?,19?,21+;/m0./s1
InChIKeyWPEIHHLVGNPNBQ-GHWOOIOLSA-N
XLogP6.83
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.57
LogP ≤ 56.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine?
The IUPAC name of (11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine (CID 145492819) is (11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine.
What is the SMILES notation for (11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine?
The canonical SMILES for (11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine is C[C@H]1C[C@@]2(C)C(CC[C@@H]2C)C2CCc3c(ccc(C#N)c3F)C21.Cc1ccncc1.
What is the InChIKey of (11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine?
The InChIKey is WPEIHHLVGNPNBQ-GHWOOIOLSA-N. The full InChI is InChI=1S/C21H26FN.C6H7N/c1-12-10-21(3)13(2)4-9-18(21)17-8-7-16-15(19(12)17)6-5-14(11-23)20(16)22;1-6-2-4-7-5-3-6/h5-6,12-13,17-19H,4,7-10H2,1-3H3;2-5H,1H3/t12-,13-,17?,18?,19?,21+;/m0./s1.
What are the key properties of (11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine?
(11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine has a molecular weight of 404.57 g/mol, XLogP of 6.83, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,13R,17S)-4-fluoro-11,13,17-trimethyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3-carbonitrile;4-methylpyridine is sourced from PubChem (CID 145492819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).