5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid

C30H47F3O6 — CID 178033749

About 5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid

5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid (PubChem CID 178033749) has the molecular formula C30H47F3O6 and a molecular weight of 560.69 g/mol. Its IUPAC name is 5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid
• PubChem CID: 178033749
• Molecular Formula: C30H47F3O6
• Molecular Weight: 560.69 g/mol
• Exact Mass: 560.33
• IUPAC Name: 5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid
• SMILES: C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)OCOC(=O)CCCC(=O)O
• InChI: InChI=1S/C30H47F3O6/c1-18(19(2)38-17-39-26(36)7-5-6-25(34)35)22-10-11-23-21-9-8-20-16-29(37,30(31,32)33)15-14-27(20,3)24(21)12-13-28(22,23)4/h18-24,37H,5-17H2,1-4H3,(H,34,35)/t18-,19-,20-,21+,22-,23+,24+,27+,28-,29-/m1/s1
• InChIKey: WSPDRXUGMFLMQW-FDGHBTATSA-N
• XLogP: 6.74
• TPSA: 93.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	560.69
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid?

The IUPAC name of 5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid (CID 178033749) is 5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid?

The canonical SMILES for 5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid is C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@@](O)(C(F)(F)F)CC[C@]4(C)[C@H]3CC[C@]12C)[C@@H](C)OCOC(=O)CCCC(=O)O.

What is the InChIKey of 5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid?

The InChIKey is WSPDRXUGMFLMQW-FDGHBTATSA-N. The full InChI is InChI=1S/C30H47F3O6/c1-18(19(2)38-17-39-26(36)7-5-6-25(34)35)22-10-11-23-21-9-8-20-16-29(37,30(31,32)33)15-14-27(20,3)24(21)12-13-28(22,23)4/h18-24,37H,5-17H2,1-4H3,(H,34,35)/t18-,19-,20-,21+,22-,23+,24+,27+,28-,29-/m1/s1.

What are the key properties of 5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid?

5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid has a molecular weight of 560.69 g/mol, XLogP of 6.74, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[(2R,3S)-3-[(3R,5R,8R,9S,10S,13S,14S,17R)-3-hydroxy-10,13-dimethyl-3-(trifluoromethyl)-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]butan-2-yl]oxymethoxy]-5-oxopentanoic acid is sourced from PubChem (CID 178033749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).