1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one

C35H46FNO4 — CID 159439264

About 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one

1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one (PubChem CID 159439264) has the molecular formula C35H46FNO4 and a molecular weight of 563.75 g/mol. Its IUPAC name is 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
• PubChem CID: 159439264
• Molecular Formula: C35H46FNO4
• Molecular Weight: 563.75 g/mol
• Exact Mass: 563.34
• IUPAC Name: 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
• SMILES: CCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/CC(=O)c5ccc(C(C)(C)C)cc5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C35H46FNO4/c1-8-29(39)35(41)21(2)17-27-26-14-13-24-18-25(15-16-32(24,6)34(26,36)30(40)19-33(27,35)7)37-20-28(38)22-9-11-23(12-10-22)31(3,4)5/h9-12,15-16,18,21,26-27,30,40-41H,8,13-14,17,19-20H2,1-7H3/b37-25+/t21-,26+,27+,30+,32+,33+,34+,35+/m1/s1
• InChIKey: OEFZWYBMBZHTOS-IRHJYHCESA-N
• XLogP: 6.37
• TPSA: 86.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.75
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?

The IUPAC name of 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one (CID 159439264) is 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one.

What is the SMILES notation for 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?

The canonical SMILES for 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one is CCC(=O)[C@@]1(O)[C@H](C)C[C@H]2[C@@H]3CCC4=C/C(=N/CC(=O)c5ccc(C(C)(C)C)cc5)C=C[C@]4(C)[C@@]3(F)[C@@H](O)C[C@@]21C.

What is the InChIKey of 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?

The InChIKey is OEFZWYBMBZHTOS-IRHJYHCESA-N. The full InChI is InChI=1S/C35H46FNO4/c1-8-29(39)35(41)21(2)17-27-26-14-13-24-18-25(15-16-32(24,6)34(26,36)30(40)19-33(27,35)7)37-20-28(38)22-9-11-23(12-10-22)31(3,4)5/h9-12,15-16,18,21,26-27,30,40-41H,8,13-14,17,19-20H2,1-7H3/b37-25+/t21-,26+,27+,30+,32+,33+,34+,35+/m1/s1.

What are the key properties of 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?

1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one has a molecular weight of 563.75 g/mol, XLogP of 6.37, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,9R,10S,11S,13S,14S,16R,17R)-3-[2-(4-tert-butylphenyl)-2-oxoethyl]imino-9-fluoro-11,17-dihydroxy-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-17-yl]propan-1-one is sourced from PubChem (CID 159439264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).