6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid

C38H53NO13 — CID 66573316

About 6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid

6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid (PubChem CID 66573316) has the molecular formula C38H53NO13 and a molecular weight of 731.84 g/mol. Its IUPAC name is 6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid.

Molecular Properties

• Compound Name: 6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid
• PubChem CID: 66573316
• Molecular Formula: C38H53NO13
• Molecular Weight: 731.84 g/mol
• Exact Mass: 731.35
• IUPAC Name: 6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid
• SMILES: CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(=O)CCCCC(=O)O)([C@H]([C@H](OC)[C@H]23)[C@@H]14)[C@@H](O)[C@@H]6OC
• InChI: InChI=1S/C38H53NO13/c1-6-39-18-35(19-47-2)22(40)16-23(48-3)37-21-17-36(46)32(51-34(45)20-12-8-7-9-13-20)26(21)38(31(44)33(36)50-5,27(30(37)39)28(49-4)29(35)37)52-25(43)15-11-10-14-24(41)42/h7-9,12-13,21-23,26-33,40,44,46H,6,10-11,14-19H2,1-5H3,(H,41,42)/t21-,22-,23+,26-,27-,28+,29-,30-,31+,32-,33+,35+,36-,37+,38-/m1/s1
• InChIKey: MJEZWROPISGKDY-PZJYSRAOSA-N
• XLogP: 1.27
• TPSA: 190.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	731.84
LogP ≤ 5	1.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid?

The IUPAC name of 6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid (CID 66573316) is 6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid.

What is the SMILES notation for 6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid?

The canonical SMILES for 6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid is CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@@]6(O)[C@H](OC(=O)c7ccccc7)[C@@H]5[C@@](OC(=O)CCCCC(=O)O)([C@H]([C@H](OC)[C@H]23)[C@@H]14)[C@@H](O)[C@@H]6OC.

What is the InChIKey of 6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid?

The InChIKey is MJEZWROPISGKDY-PZJYSRAOSA-N. The full InChI is InChI=1S/C38H53NO13/c1-6-39-18-35(19-47-2)22(40)16-23(48-3)37-21-17-36(46)32(51-34(45)20-12-8-7-9-13-20)26(21)38(31(44)33(36)50-5,27(30(37)39)28(49-4)29(35)37)52-25(43)15-11-10-14-24(41)42/h7-9,12-13,21-23,26-33,40,44,46H,6,10-11,14-19H2,1-5H3,(H,41,42)/t21-,22-,23+,26-,27-,28+,29-,30-,31+,32-,33+,35+,36-,37+,38-/m1/s1.

What are the key properties of 6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid?

6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid has a molecular weight of 731.84 g/mol, XLogP of 1.27, 14 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(1S,2R,3R,4R,5R,6S,7S,8R,9S,10R,13R,14R,16S,17S,18R)-4-benzoyloxy-11-ethyl-5,7,14-trihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl]oxy]-6-oxohexanoic acid is sourced from PubChem (CID 66573316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).