(8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

C19H29FO2 — CID 67024797

About (8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol

(8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (PubChem CID 67024797) has the molecular formula C19H29FO2 and a molecular weight of 308.44 g/mol. Its IUPAC name is (8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 67024797
• Molecular Formula: C19H29FO2
• Molecular Weight: 308.44 g/mol
• Exact Mass: 308.22
• IUPAC Name: (8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol
• SMILES: C[C@]12CCCC=C1CC[C@H]1[C@@H]3C[C@@H](F)[C@@H](O)[C@@]3(CO)CC[C@@H]12
• InChI: InChI=1S/C19H29FO2/c1-18-8-3-2-4-12(18)5-6-13-14(18)7-9-19(11-21)15(13)10-16(20)17(19)22/h4,13-17,21-22H,2-3,5-11H2,1H3/t13-,14+,15+,16-,17-,18+,19-/m1/s1
• InChIKey: QHPIIVROZJYKLX-IVBNJOGPSA-N
• XLogP: 3.62
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	308.44
LogP ≤ 5	3.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol (CID 67024797) is (8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is C[C@]12CCCC=C1CC[C@H]1[C@@H]3C[C@@H](F)[C@@H](O)[C@@]3(CO)CC[C@@H]12.

What is the InChIKey of (8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is QHPIIVROZJYKLX-IVBNJOGPSA-N. The full InChI is InChI=1S/C19H29FO2/c1-18-8-3-2-4-12(18)5-6-13-14(18)7-9-19(11-21)15(13)10-16(20)17(19)22/h4,13-17,21-22H,2-3,5-11H2,1H3/t13-,14+,15+,16-,17-,18+,19-/m1/s1.

What are the key properties of (8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol?

(8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 308.44 g/mol, XLogP of 3.62, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (8R,9S,10R,13S,14S,16R,17S)-16-fluoro-13-(hydroxymethyl)-10-methyl-2,3,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 67024797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).