methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate

C29H35FN2O2 — CID 118951239

About methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate

methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate (PubChem CID 118951239) has the molecular formula C29H35FN2O2 and a molecular weight of 462.61 g/mol. Its IUPAC name is methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate.

Molecular Properties

• Compound Name: methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate
• PubChem CID: 118951239
• Molecular Formula: C29H35FN2O2
• Molecular Weight: 462.61 g/mol
• Exact Mass: 462.27
• IUPAC Name: methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate
• SMILES: COC(=O)CCCN(C)c1ccc2c(c1)CCC1C2CC[C@]2(C)C(c3cncc(F)c3)=CCC12
• InChI: InChI=1S/C29H35FN2O2/c1-29-13-12-24-23-9-7-22(32(2)14-4-5-28(33)34-3)16-19(23)6-8-25(24)27(29)11-10-26(29)20-15-21(30)18-31-17-20/h7,9-10,15-18,24-25,27H,4-6,8,11-14H2,1-3H3/t24?,25?,27?,29-/m1/s1
• InChIKey: ACWAYGVMGHGYKM-LCLUTDESSA-N
• XLogP: 6.16
• TPSA: 42.43 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.61
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate?

The IUPAC name of methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate (CID 118951239) is methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate.

What is the SMILES notation for methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate?

The canonical SMILES for methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate is COC(=O)CCCN(C)c1ccc2c(c1)CCC1C2CC[C@]2(C)C(c3cncc(F)c3)=CCC12.

What is the InChIKey of methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate?

The InChIKey is ACWAYGVMGHGYKM-LCLUTDESSA-N. The full InChI is InChI=1S/C29H35FN2O2/c1-29-13-12-24-23-9-7-22(32(2)14-4-5-28(33)34-3)16-19(23)6-8-25(24)27(29)11-10-26(29)20-15-21(30)18-31-17-20/h7,9-10,15-18,24-25,27H,4-6,8,11-14H2,1-3H3/t24?,25?,27?,29-/m1/s1.

What are the key properties of methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate?

methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate has a molecular weight of 462.61 g/mol, XLogP of 6.16, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(13S)-17-(5-fluoro-3-pyridinyl)-13-methyl-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-yl]-methylamino]butanoate is sourced from PubChem (CID 118951239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).