(8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

C19H28F2 — CID 54069251

IUPAC(8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=C(CCCC3)[C@H]1C(C(F)F)C2
InChIInChI=1S/C19H28F2/c1-19-10-4-7-16(19)14-9-8-12-5-2-3-6-13(12)17(14)15(11-19)18(20)21/h14-18H,2-11H2,1H3/t14-,15?,16-,17+,19-/m0/s1
InChIKeyMFFLVMPKOIFLEO-HFFGGIOOSA-N
MW294.43 g/mol
LogP5.97
Rot. Bonds1

About (8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene

(8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (PubChem CID 54069251) has the molecular formula C19H28F2 and a molecular weight of 294.43 g/mol. Its IUPAC name is (8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.

Molecular Properties

Compound Name(8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
PubChem CID54069251
Molecular FormulaC19H28F2
Molecular Weight294.43 g/mol
Exact Mass294.22
IUPAC Name(8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene
SMILESC[C@@]12CCC[C@H]1[C@@H]1CCC3=C(CCCC3)[C@H]1C(C(F)F)C2
InChIInChI=1S/C19H28F2/c1-19-10-4-7-16(19)14-9-8-12-5-2-3-6-13(12)17(14)15(11-19)18(20)21/h14-18H,2-11H2,1H3/t14-,15?,16-,17+,19-/m0/s1
InChIKeyMFFLVMPKOIFLEO-HFFGGIOOSA-N
XLogP5.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.43
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The IUPAC name of (8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene (CID 54069251) is (8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene.
What is the SMILES notation for (8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The canonical SMILES for (8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is C[C@@]12CCC[C@H]1[C@@H]1CCC3=C(CCCC3)[C@H]1C(C(F)F)C2.
What is the InChIKey of (8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
The InChIKey is MFFLVMPKOIFLEO-HFFGGIOOSA-N. The full InChI is InChI=1S/C19H28F2/c1-19-10-4-7-16(19)14-9-8-12-5-2-3-6-13(12)17(14)15(11-19)18(20)21/h14-18H,2-11H2,1H3/t14-,15?,16-,17+,19-/m0/s1.
What are the key properties of (8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene?
(8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene has a molecular weight of 294.43 g/mol, XLogP of 5.97, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (8S,9R,11S,13S,14S)-11-(difluoromethyl)-13-methyl-1,2,3,4,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 54069251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).