(3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

C23H36O7 — CID 95198789

About (3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid

(3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (PubChem CID 95198789) has the molecular formula C23H36O7 and a molecular weight of 424.53 g/mol. Its IUPAC name is (3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.

Molecular Properties

• Compound Name: (3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
• PubChem CID: 95198789
• Molecular Formula: C23H36O7
• Molecular Weight: 424.53 g/mol
• Exact Mass: 424.25
• IUPAC Name: (3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
• SMILES: CC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@@H](O)[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)O)[C@H]21
• InChI: InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-7-5-6-15-10-19(26)14(3)18(22(15)20)9-8-16(24)11-17(25)12-21(27)28/h5-6,10,13-14,16-20,22,24-26H,4,7-9,11-12H2,1-3H3,(H,27,28)/t13-,14+,16-,17+,18-,19+,20-,22-/m0/s1
• InChIKey: HIZIJHNJVQOXLO-ZSYXSGPTSA-N
• XLogP: 2.44
• TPSA: 124.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.53
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?

The IUPAC name of (3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid (CID 95198789) is (3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid.

What is the SMILES notation for (3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?

The canonical SMILES for (3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is CC[C@H](C)C(=O)O[C@H]1CC=CC2=C[C@@H](O)[C@H](C)[C@H](CC[C@H](O)C[C@@H](O)CC(=O)O)[C@H]21.

What is the InChIKey of (3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?

The InChIKey is HIZIJHNJVQOXLO-ZSYXSGPTSA-N. The full InChI is InChI=1S/C23H36O7/c1-4-13(2)23(29)30-20-7-5-6-15-10-19(26)14(3)18(22(15)20)9-8-16(24)11-17(25)12-21(27)28/h5-6,10,13-14,16-20,22,24-26H,4,7-9,11-12H2,1-3H3,(H,27,28)/t13-,14+,16-,17+,18-,19+,20-,22-/m0/s1.

What are the key properties of (3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid?

(3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid has a molecular weight of 424.53 g/mol, XLogP of 2.44, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,5S)-7-[(1S,2R,3S,8S,8aR)-3-hydroxy-2-methyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,3,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid is sourced from PubChem (CID 95198789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).