4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate

C35H43F3O3 — CID 66858598

About 4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate

4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate (PubChem CID 66858598) has the molecular formula C35H43F3O3 and a molecular weight of 568.72 g/mol. Its IUPAC name is 4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: 4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate
• PubChem CID: 66858598
• Molecular Formula: C35H43F3O3
• Molecular Weight: 568.72 g/mol
• Exact Mass: 568.32
• IUPAC Name: 4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate
• SMILES: CC(C)(C)C(=O)OCCCCC1C=C(C(F)(F)F)[C@@]2(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@H]12
• InChI: InChI=1S/C35H43F3O3/c1-33(2,3)32(39)40-19-9-8-12-25-21-30(35(36,37)38)34(4)18-17-28-27-16-14-26(41-22-23-10-6-5-7-11-23)20-24(27)13-15-29(28)31(25)34/h5-7,10-11,14,16,20-21,25,28-29,31H,8-9,12-13,15,17-19,22H2,1-4H3/t25?,28-,29-,31+,34-/m1/s1
• InChIKey: BDMOUTIIOVNZKX-QKOOKCJISA-N
• XLogP: 9.21
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.72
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate?

The IUPAC name of 4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate (CID 66858598) is 4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate.

What is the SMILES notation for 4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate?

The canonical SMILES for 4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate is CC(C)(C)C(=O)OCCCCC1C=C(C(F)(F)F)[C@@]2(C)CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@H]12.

What is the InChIKey of 4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate?

The InChIKey is BDMOUTIIOVNZKX-QKOOKCJISA-N. The full InChI is InChI=1S/C35H43F3O3/c1-33(2,3)32(39)40-19-9-8-12-25-21-30(35(36,37)38)34(4)18-17-28-27-16-14-26(41-22-23-10-6-5-7-11-23)20-24(27)13-15-29(28)31(25)34/h5-7,10-11,14,16,20-21,25,28-29,31H,8-9,12-13,15,17-19,22H2,1-4H3/t25?,28-,29-,31+,34-/m1/s1.

What are the key properties of 4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate?

4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate has a molecular weight of 568.72 g/mol, XLogP of 9.21, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butyl 2,2-dimethylpropanoate is sourced from PubChem (CID 66858598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).