(8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C29H34FNO2 — CID 129307029

About (8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 129307029) has the molecular formula C29H34FNO2 and a molecular weight of 447.59 g/mol. Its IUPAC name is (8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 129307029
• Molecular Formula: C29H34FNO2
• Molecular Weight: 447.59 g/mol
• Exact Mass: 447.26
• IUPAC Name: (8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(F)c(N(C)C)c3)C[C@@]21C
• InChI: InChI=1S/C29H34FNO2/c1-5-13-29(33)14-12-24-22-9-6-18-15-20(32)8-10-21(18)27(22)23(17-28(24,29)2)19-7-11-25(30)26(16-19)31(3)4/h7,11,15-16,22-24,33H,6,8-10,12,14,17H2,1-4H3/t22-,23+,24-,28-,29-/m0/s1
• InChIKey: NAJCPRRJWIVCRB-DTBAVYRLSA-N
• XLogP: 5.55
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.59
LogP ≤ 5	5.55
H-Bond Donors ≤ 5	1
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 (8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 129307029) is (8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(F)c(N(C)C)c3)C[C@@]21C.

What is the InChIKey of (8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is NAJCPRRJWIVCRB-DTBAVYRLSA-N. The full InChI is InChI=1S/C29H34FNO2/c1-5-13-29(33)14-12-24-22-9-6-18-15-20(32)8-10-21(18)27(22)23(17-28(24,29)2)19-7-11-25(30)26(16-19)31(3)4/h7,11,15-16,22-24,33H,6,8-10,12,14,17H2,1-4H3/t22-,23+,24-,28-,29-/m0/s1.

What are the key properties of (8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 447.59 g/mol, XLogP of 5.55, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11R,13S,14S,17S)-11-[3-(dimethylamino)-4-fluorophenyl]-17-hydroxy-13-methyl-17-prop-1-ynyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 129307029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).