1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one

C34H39F3N2O2 — CID 87605435

About 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one

1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one (PubChem CID 87605435) has the molecular formula C34H39F3N2O2 and a molecular weight of 564.69 g/mol. Its IUPAC name is 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
• PubChem CID: 87605435
• Molecular Formula: C34H39F3N2O2
• Molecular Weight: 564.69 g/mol
• Exact Mass: 564.30
• IUPAC Name: 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one
• SMILES: CCC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CCC4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C
• InChI: InChI=1S/C34H39F3N2O2/c1-3-30(40)33(16-17-34(35,36)37)15-14-29-27-12-8-23-20-24(38-41)9-13-26(23)31(27)28(21-32(29,33)2)22-6-10-25(11-7-22)39-18-4-5-19-39/h6-7,10-11,20,27-29,41H,3-5,8-9,12-15,18-19,21H2,1-2H3/t27-,28+,29-,32-,33-/m0/s1
• InChIKey: UPJJRSXLDFVGER-IUBAKRFESA-N
• XLogP: 7.98
• TPSA: 52.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.69
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?

The IUPAC name of 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one (CID 87605435) is 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one.

What is the SMILES notation for 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?

The canonical SMILES for 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one is CCC(=O)[C@@]1(C#CC(F)(F)F)CC[C@H]2[C@@H]3CCC4=CC(=NO)CCC4=C3[C@@H](c3ccc(N4CCCC4)cc3)C[C@@]21C.

What is the InChIKey of 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?

The InChIKey is UPJJRSXLDFVGER-IUBAKRFESA-N. The full InChI is InChI=1S/C34H39F3N2O2/c1-3-30(40)33(16-17-34(35,36)37)15-14-29-27-12-8-23-20-24(38-41)9-13-26(23)31(27)28(21-32(29,33)2)22-6-10-25(11-7-22)39-18-4-5-19-39/h6-7,10-11,20,27-29,41H,3-5,8-9,12-15,18-19,21H2,1-2H3/t27-,28+,29-,32-,33-/m0/s1.

What are the key properties of 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one?

1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one has a molecular weight of 564.69 g/mol, XLogP of 7.98, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(8S,11R,13S,14S,17S)-3-hydroxyimino-13-methyl-11-(4-pyrrolidin-1-ylphenyl)-17-(3,3,3-trifluoroprop-1-ynyl)-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl]propan-1-one is sourced from PubChem (CID 87605435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).