(2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

C32H34F3NO9 — CID 156769159

About (2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid

(2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (PubChem CID 156769159) has the molecular formula C32H34F3NO9 and a molecular weight of 633.62 g/mol. Its IUPAC name is (2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

Molecular Properties

• Compound Name: (2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• PubChem CID: 156769159
• Molecular Formula: C32H34F3NO9
• Molecular Weight: 633.62 g/mol
• Exact Mass: 633.22
• IUPAC Name: (2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid
• SMILES: O=C(C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O
• InChI: InChI=1S/C32H34F3NO9/c33-32(34,35)22-11-15(5-8-19(22)16-3-1-2-4-16)14-43-18-7-10-23-21(13-18)20-9-6-17(25(20)36-23)12-24(37)44-31-28(40)26(38)27(39)29(45-31)30(41)42/h5,7-8,10-11,13,16-17,26-29,31,36,38-40H,1-4,6,9,12,14H2,(H,41,42)/t17-,26+,27+,28-,29+,31-/m1/s1
• InChIKey: BGGHAGSRBIMRLA-NIPFQOMWSA-N
• XLogP: 4.28
• TPSA: 158.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.62
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The IUPAC name of (2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid (CID 156769159) is (2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid.

What is the SMILES notation for (2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The canonical SMILES for (2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is O=C(C[C@H]1CCc2c1[nH]c1ccc(OCc3ccc(C4CCCC4)c(C(F)(F)F)c3)cc21)O[C@@H]1O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]1O.

What is the InChIKey of (2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

The InChIKey is BGGHAGSRBIMRLA-NIPFQOMWSA-N. The full InChI is InChI=1S/C32H34F3NO9/c33-32(34,35)22-11-15(5-8-19(22)16-3-1-2-4-16)14-43-18-7-10-23-21(13-18)20-9-6-17(25(20)36-23)12-24(37)44-31-28(40)26(38)27(39)29(45-31)30(41)42/h5,7-8,10-11,13,16-17,26-29,31,36,38-40H,1-4,6,9,12,14H2,(H,41,42)/t17-,26+,27+,28-,29+,31-/m1/s1.

What are the key properties of (2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid?

(2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid has a molecular weight of 633.62 g/mol, XLogP of 4.28, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3S,4S,5R,6S)-6-[2-[(3R)-7-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-1,2,3,4-tetrahydrocyclopenta[b]indol-3-yl]acetyl]oxy-3,4,5-trihydroxyoxane-2-carboxylic acid is sourced from PubChem (CID 156769159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).