N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide

C32H37NO14 — CID 58018229

About N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide

N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide (PubChem CID 58018229) has the molecular formula C32H37NO14 and a molecular weight of 659.64 g/mol. Its IUPAC name is N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide.

Molecular Properties

• Compound Name: N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide
• PubChem CID: 58018229
• Molecular Formula: C32H37NO14
• Molecular Weight: 659.64 g/mol
• Exact Mass: 659.22
• IUPAC Name: N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide
• SMILES: COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)C[C@]3(O)O[C@@H]5COC(C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC
• InChI: InChI=1S/C32H37NO14/c1-13-42-11-22-29(46-13)27(35)30(36)32(38,47-22)9-23(34)33-26-16-8-19-18(44-12-45-19)7-15(16)24(25-17(26)10-43-31(25)37)14-5-20(39-2)28(41-4)21(6-14)40-3/h5-8,13,17,22,24-27,29-30,35-36,38H,9-12H2,1-4H3,(H,33,34)/t13?,17-,22+,24+,25-,26+,27-,29+,30+,32-/m0/s1
• InChIKey: GXOPEXXFQPMLOK-STNMRESLSA-N
• XLogP: 0.49
• TPSA: 189.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	659.64
LogP ≤ 5	0.49
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide?

The IUPAC name of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide (CID 58018229) is N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide.

What is the SMILES notation for N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide?

The canonical SMILES for N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide is COc1cc([C@@H]2c3cc4c(cc3[C@@H](NC(=O)C[C@]3(O)O[C@@H]5COC(C)O[C@H]5[C@H](O)[C@H]3O)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1OC.

What is the InChIKey of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide?

The InChIKey is GXOPEXXFQPMLOK-STNMRESLSA-N. The full InChI is InChI=1S/C32H37NO14/c1-13-42-11-22-29(46-13)27(35)30(36)32(38,47-22)9-23(34)33-26-16-8-19-18(44-12-45-19)7-15(16)24(25-17(26)10-43-31(25)37)14-5-20(39-2)28(41-4)21(6-14)40-3/h5-8,13,17,22,24-27,29-30,35-36,38H,9-12H2,1-4H3,(H,33,34)/t13?,17-,22+,24+,25-,26+,27-,29+,30+,32-/m0/s1.

What are the key properties of N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide?

N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide has a molecular weight of 659.64 g/mol, XLogP of 0.49, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(5S,5aS,8aR,9R)-8-oxo-9-(3,4,5-trimethoxyphenyl)-5a,6,8a,9-tetrahydro-5H-[2]benzofuro[6,5-f][1,3]benzodioxol-5-yl]-2-[(4aR,6S,7R,8R,8aS)-6,7,8-trihydroxy-2-methyl-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-yl]acetamide is sourced from PubChem (CID 58018229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).