2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one

C37H36N2O10 — CID 162825839

About 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one

2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one (PubChem CID 162825839) has the molecular formula C37H36N2O10 and a molecular weight of 668.70 g/mol. Its IUPAC name is 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one.

Molecular Properties

• Compound Name: 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one
• PubChem CID: 162825839
• Molecular Formula: C37H36N2O10
• Molecular Weight: 668.70 g/mol
• Exact Mass: 668.24
• IUPAC Name: 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one
• SMILES: COc1cc(O[C@H]2O[C@H](COCc3c[nH]c4ccccc34)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c(C)cc2c1
• InChI: InChI=1S/C37H36N2O10/c1-19-11-21-12-23(46-2)13-28(31(21)33(42)30(19)27(40)16-39-15-20-7-3-4-9-25(20)36(39)45)48-37-35(44)34(43)32(41)29(49-37)18-47-17-22-14-38-26-10-6-5-8-24(22)26/h3-14,29,32,34-35,37-38,41-44H,15-18H2,1-2H3/t29-,32-,34+,35-,37+/m1/s1
• InChIKey: JFDRPWYCBFCSEE-CICYFIGFSA-N
• XLogP: 3.59
• TPSA: 171.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	668.70
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one?

The IUPAC name of 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one (CID 162825839) is 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one.

What is the SMILES notation for 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one?

The canonical SMILES for 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one is COc1cc(O[C@H]2O[C@H](COCc3c[nH]c4ccccc34)[C@@H](O)[C@H](O)[C@H]2O)c2c(O)c(C(=O)CN3Cc4ccccc4C3=O)c(C)cc2c1.

What is the InChIKey of 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one?

The InChIKey is JFDRPWYCBFCSEE-CICYFIGFSA-N. The full InChI is InChI=1S/C37H36N2O10/c1-19-11-21-12-23(46-2)13-28(31(21)33(42)30(19)27(40)16-39-15-20-7-3-4-9-25(20)36(39)45)48-37-35(44)34(43)32(41)29(49-37)18-47-17-22-14-38-26-10-6-5-8-24(22)26/h3-14,29,32,34-35,37-38,41-44H,15-18H2,1-2H3/t29-,32-,34+,35-,37+/m1/s1.

What are the key properties of 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one?

2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one has a molecular weight of 668.70 g/mol, XLogP of 3.59, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[1-hydroxy-6-methoxy-3-methyl-8-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(1H-indol-3-ylmethoxymethyl)oxan-2-yl]oxynaphthalen-2-yl]-2-oxoethyl]-3H-isoindol-1-one is sourced from PubChem (CID 162825839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).