(13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

C27H35FO3 — CID 59048343

About (13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol

(13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (PubChem CID 59048343) has the molecular formula C27H35FO3 and a molecular weight of 426.57 g/mol. Its IUPAC name is (13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

Molecular Properties

• Compound Name: (13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• PubChem CID: 59048343
• Molecular Formula: C27H35FO3
• Molecular Weight: 426.57 g/mol
• Exact Mass: 426.26
• IUPAC Name: (13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol
• SMILES: C[C@]12CCC3c4ccc(F)cc4CCC3C1CC[C@@]2(O)C#CCCOC1CCCCO1
• InChI: InChI=1S/C27H35FO3/c1-26-14-11-22-21-10-8-20(28)18-19(21)7-9-23(22)24(26)12-15-27(26,29)13-3-5-17-31-25-6-2-4-16-30-25/h8,10,18,22-25,29H,2,4-7,9,11-12,14-17H2,1H3/t22?,23?,24?,25?,26-,27-/m0/s1
• InChIKey: MANLJNUQIWKYCQ-YBVVDDHGSA-N
• XLogP: 5.35
• TPSA: 38.69 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	426.57
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The IUPAC name of (13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol (CID 59048343) is (13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol.

What is the SMILES notation for (13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The canonical SMILES for (13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is C[C@]12CCC3c4ccc(F)cc4CCC3C1CC[C@@]2(O)C#CCCOC1CCCCO1.

What is the InChIKey of (13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

The InChIKey is MANLJNUQIWKYCQ-YBVVDDHGSA-N. The full InChI is InChI=1S/C27H35FO3/c1-26-14-11-22-21-10-8-20(28)18-19(21)7-9-23(22)24(26)12-15-27(26,29)13-3-5-17-31-25-6-2-4-16-30-25/h8,10,18,22-25,29H,2,4-7,9,11-12,14-17H2,1H3/t22?,23?,24?,25?,26-,27-/m0/s1.

What are the key properties of (13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol?

(13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol has a molecular weight of 426.57 g/mol, XLogP of 5.35, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (13S,17S)-3-fluoro-13-methyl-17-[4-(oxan-2-yloxy)but-1-ynyl]-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-ol is sourced from PubChem (CID 59048343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).