(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

C23H33FN4O — CID 118442811

About (3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol

(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (PubChem CID 118442811) has the molecular formula C23H33FN4O and a molecular weight of 400.54 g/mol. Its IUPAC name is (3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

Molecular Properties

• Compound Name: (3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• PubChem CID: 118442811
• Molecular Formula: C23H33FN4O
• Molecular Weight: 400.54 g/mol
• Exact Mass: 400.26
• IUPAC Name: (3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
• SMILES: C=C(Cn1ncnn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(CF)CC[C@@H]4[C@H]3CC[C@]12C
• InChI: InChI=1S/C23H33FN4O/c1-15(12-28-26-14-25-27-28)20-5-6-21-19-4-3-16-11-23(29,13-24)10-8-17(16)18(19)7-9-22(20,21)2/h3,14,17-21,29H,1,4-13H2,2H3/t17-,18+,19+,20+,21-,22+,23-/m0/s1
• InChIKey: LSDUJSJQQNAQAZ-ZYOCQLIYSA-N
• XLogP: 4.12
• TPSA: 63.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.54
LogP ≤ 5	4.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The IUPAC name of (3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol (CID 118442811) is (3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol.

What is the SMILES notation for (3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The canonical SMILES for (3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is C=C(Cn1ncnn1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@](O)(CF)CC[C@@H]4[C@H]3CC[C@]12C.

What is the InChIKey of (3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

The InChIKey is LSDUJSJQQNAQAZ-ZYOCQLIYSA-N. The full InChI is InChI=1S/C23H33FN4O/c1-15(12-28-26-14-25-27-28)20-5-6-21-19-4-3-16-11-23(29,13-24)10-8-17(16)18(19)7-9-22(20,21)2/h3,14,17-21,29H,1,4-13H2,2H3/t17-,18+,19+,20+,21-,22+,23-/m0/s1.

What are the key properties of (3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol?

(3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol has a molecular weight of 400.54 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,8R,9S,10R,13S,14S,17S)-3-(fluoromethyl)-13-methyl-17-[3-(tetrazol-2-yl)prop-1-en-2-yl]-2,4,7,8,9,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol is sourced from PubChem (CID 118442811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).