4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide

C40H55FN2O3 — CID 90716443

About 4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide

4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide (PubChem CID 90716443) has the molecular formula C40H55FN2O3 and a molecular weight of 630.89 g/mol. Its IUPAC name is 4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide.

Molecular Properties

• Compound Name: 4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide
• PubChem CID: 90716443
• Molecular Formula: C40H55FN2O3
• Molecular Weight: 630.89 g/mol
• Exact Mass: 630.42
• IUPAC Name: 4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide
• SMILES: CCCCCCCCN(CCCCCCC1Cc2cc(O)ccc2C2C(F)C[C@]3(C)C(O)CCC3C12)C(=O)c1ccc(C#N)cc1
• InChI: InChI=1S/C40H55FN2O3/c1-3-4-5-6-8-11-22-43(39(46)29-16-14-28(27-42)15-17-29)23-12-9-7-10-13-30-24-31-25-32(44)18-19-33(31)38-35(41)26-40(2)34(37(30)38)20-21-36(40)45/h14-19,25,30,34-38,44-45H,3-13,20-24,26H2,1-2H3/t30?,34?,35?,36?,37?,38?,40-/m0/s1
• InChIKey: NTICTAXZFOAWFO-ZXNRPIPYSA-N
• XLogP: 9.11
• TPSA: 84.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.89
LogP ≤ 5	9.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide?

The IUPAC name of 4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide (CID 90716443) is 4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide.

What is the SMILES notation for 4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide?

The canonical SMILES for 4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide is CCCCCCCCN(CCCCCCC1Cc2cc(O)ccc2C2C(F)C[C@]3(C)C(O)CCC3C12)C(=O)c1ccc(C#N)cc1.

What is the InChIKey of 4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide?

The InChIKey is NTICTAXZFOAWFO-ZXNRPIPYSA-N. The full InChI is InChI=1S/C40H55FN2O3/c1-3-4-5-6-8-11-22-43(39(46)29-16-14-28(27-42)15-17-29)23-12-9-7-10-13-30-24-31-25-32(44)18-19-33(31)38-35(41)26-40(2)34(37(30)38)20-21-36(40)45/h14-19,25,30,34-38,44-45H,3-13,20-24,26H2,1-2H3/t30?,34?,35?,36?,37?,38?,40-/m0/s1.

What are the key properties of 4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide?

4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide has a molecular weight of 630.89 g/mol, XLogP of 9.11, 15 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyano-N-[6-[(13S)-11-fluoro-3,17-dihydroxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-7-yl]hexyl]-N-octylbenzamide is sourced from PubChem (CID 90716443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).