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

C30H33F3O3 — CID 140560703

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]butanoic acid

4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butanoic acid (PubChem CID 140560703) has the molecular formula C30H33F3O3 and a molecular weight of 498.59 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]butanoic acid.

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]butanoic acid
• PubChem CID: 140560703
• Molecular Formula: C30H33F3O3
• Molecular Weight: 498.59 g/mol
• Exact Mass: 498.24
• 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]butanoic acid
• SMILES: C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C(CCCC(=O)O)C=C2C(F)(F)F
• InChI: InChI=1S/C30H33F3O3/c1-29-15-14-24-23-13-11-22(36-18-19-6-3-2-4-7-19)16-20(23)10-12-25(24)28(29)21(8-5-9-27(34)35)17-26(29)30(31,32)33/h2-4,6-7,11,13,16-17,21,24-25,28H,5,8-10,12,14-15,18H2,1H3,(H,34,35)/t21?,24-,25-,28+,29-/m1/s1
• InChIKey: KADXYZSKUOWZDL-MKBDELAZSA-N
• XLogP: 7.70
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.59
LogP ≤ 5	7.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'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]butanoic acid?

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]butanoic acid (CID 140560703) 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]butanoic acid.

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]butanoic acid?

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]butanoic acid is C[C@]12CC[C@@H]3c4ccc(OCc5ccccc5)cc4CC[C@H]3[C@@H]1C(CCCC(=O)O)C=C2C(F)(F)F.

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]butanoic acid?

The InChIKey is KADXYZSKUOWZDL-MKBDELAZSA-N. The full InChI is InChI=1S/C30H33F3O3/c1-29-15-14-24-23-13-11-22(36-18-19-6-3-2-4-7-19)16-20(23)10-12-25(24)28(29)21(8-5-9-27(34)35)17-26(29)30(31,32)33/h2-4,6-7,11,13,16-17,21,24-25,28H,5,8-10,12,14-15,18H2,1H3,(H,34,35)/t21?,24-,25-,28+,29-/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]butanoic acid?

4-[(8R,9S,13S,14S)-13-methyl-3-phenylmethoxy-17-(trifluoromethyl)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-15-yl]butanoic acid has a molecular weight of 498.59 g/mol, XLogP of 7.70, 7 rotatable bonds, 1 hydrogen bond donors, and 2 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]butanoic acid is sourced from PubChem (CID 140560703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).