(7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C29H33FO3 — CID 70677238

About (7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

(7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 70677238) has the molecular formula C29H33FO3 and a molecular weight of 448.58 g/mol. Its IUPAC name is (7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: (7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 70677238
• Molecular Formula: C29H33FO3
• Molecular Weight: 448.58 g/mol
• Exact Mass: 448.24
• IUPAC Name: (7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: CCCO[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(F)cc3)[C@@H]21
• InChI: InChI=1S/C29H33FO3/c1-3-16-33-26-18-20-17-22(31)8-9-23(20)24-11-13-28(2)25(27(24)26)12-15-29(28,32)14-10-19-4-6-21(30)7-5-19/h4-9,17,24-27,31-32H,3,11-13,15-16,18H2,1-2H3/t24-,25+,26-,27-,28+,29+/m1/s1
• InChIKey: RCUIXZLFDHEEHU-HOQNYSLDSA-N
• XLogP: 5.58
• TPSA: 49.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	448.58
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of (7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 70677238) is (7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for (7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for (7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is CCCO[C@@H]1Cc2cc(O)ccc2[C@H]2CC[C@@]3(C)[C@@H](CC[C@@]3(O)C#Cc3ccc(F)cc3)[C@@H]21.

What is the InChIKey of (7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is RCUIXZLFDHEEHU-HOQNYSLDSA-N. The full InChI is InChI=1S/C29H33FO3/c1-3-16-33-26-18-20-17-22(31)8-9-23(20)24-11-13-28(2)25(27(24)26)12-15-29(28,32)14-10-19-4-6-21(30)7-5-19/h4-9,17,24-27,31-32H,3,11-13,15-16,18H2,1-2H3/t24-,25+,26-,27-,28+,29+/m1/s1.

What are the key properties of (7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

(7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 448.58 g/mol, XLogP of 5.58, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (7R,8R,9S,13S,14S,17S)-17-[2-(4-fluorophenyl)ethynyl]-13-methyl-7-propoxy-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 70677238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).