(3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid

C31H32O12 — CID 162889213

About (3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid

(3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid (PubChem CID 162889213) has the molecular formula C31H32O12 and a molecular weight of 596.59 g/mol. Its IUPAC name is (3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid.

Molecular Properties

• Compound Name: (3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
• PubChem CID: 162889213
• Molecular Formula: C31H32O12
• Molecular Weight: 596.59 g/mol
• Exact Mass: 596.19
• IUPAC Name: (3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid
• SMILES: C[C@@H]1O[C@H]2O[C@H]3[C@H](C)O[C@@H](c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)C[C@H]3O[C@@H]2CC1=O
• InChI: InChI=1S/C31H32O12/c1-12-18(32)8-21-30(41-12)43-29-13(2)40-19(9-20(29)42-21)15-6-7-17-24(26(15)36)28(38)16-5-4-14(25(35)23(16)27(17)37)10-31(3,39)11-22(33)34/h4-7,12-13,19-21,29-30,35-36,39H,8-11H2,1-3H3,(H,33,34)/t12-,13-,19+,20+,21+,29-,30-,31+/m0/s1
• InChIKey: LOVVVDDAKZKPHZ-KCWGCQQJSA-N
• XLogP: 2.35
• TPSA: 186.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	596.59
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?

The IUPAC name of (3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid (CID 162889213) is (3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid.

What is the SMILES notation for (3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?

The canonical SMILES for (3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid is C[C@@H]1O[C@H]2O[C@H]3[C@H](C)O[C@@H](c4ccc5c(c4O)C(=O)c4ccc(C[C@@](C)(O)CC(=O)O)c(O)c4C5=O)C[C@H]3O[C@@H]2CC1=O.

What is the InChIKey of (3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?

The InChIKey is LOVVVDDAKZKPHZ-KCWGCQQJSA-N. The full InChI is InChI=1S/C31H32O12/c1-12-18(32)8-21-30(41-12)43-29-13(2)40-19(9-20(29)42-21)15-6-7-17-24(26(15)36)28(38)16-5-4-14(25(35)23(16)27(17)37)10-31(3,39)11-22(33)34/h4-7,12-13,19-21,29-30,35-36,39H,8-11H2,1-3H3,(H,33,34)/t12-,13-,19+,20+,21+,29-,30-,31+/m0/s1.

What are the key properties of (3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid?

(3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid has a molecular weight of 596.59 g/mol, XLogP of 2.35, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[6-[(1S,3R,5S,8R,10R,12R,14S)-5,14-dimethyl-6-oxo-2,4,9,13-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]-1,5-dihydroxy-9,10-dioxoanthracen-2-yl]-3-hydroxy-3-methylbutanoic acid is sourced from PubChem (CID 162889213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).