acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

C38H55NO14 — CID 23622982

About acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate

acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (PubChem CID 23622982) has the molecular formula C38H55NO14 and a molecular weight of 749.85 g/mol. Its IUPAC name is acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

Molecular Properties

• Compound Name: acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• PubChem CID: 23622982
• Molecular Formula: C38H55NO14
• Molecular Weight: 749.85 g/mol
• Exact Mass: 749.36
• IUPAC Name: acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate
• SMILES: CC(=O)O.CC(=O)O.CCN1C[C@]2(COC)C(O)CC(OC)C34[C@@H]5C[C@]6(O)C(OC)C[C@](OC(C)=O)(C(C(OC)[C@@H]32)[C@@H]14)[C@H]5C6OC(=O)c1ccccc1
• InChI: InChI=1S/C34H47NO10.2C2H4O2/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19;2*1-2(3)4/h8-12,20-29,37,39H,7,13-17H2,1-6H3;2*1H3,(H,3,4)/t20-,21?,22?,23?,24-,25?,26?,27-,28-,29?,31+,32+,33-,34?;;/m1../s1
• InChIKey: WKOHREQULAPEJQ-XOXIGOCDSA-N
• XLogP: 1.86
• TPSA: 207.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.85
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The IUPAC name of acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate (CID 23622982) is acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate.

What is the SMILES notation for acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The canonical SMILES for acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is CC(=O)O.CC(=O)O.CCN1C[C@]2(COC)C(O)CC(OC)C34[C@@H]5C[C@]6(O)C(OC)C[C@](OC(C)=O)(C(C(OC)[C@@H]32)[C@@H]14)[C@H]5C6OC(=O)c1ccccc1.

What is the InChIKey of acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

The InChIKey is WKOHREQULAPEJQ-XOXIGOCDSA-N. The full InChI is InChI=1S/C34H47NO10.2C2H4O2/c1-7-35-16-31(17-40-3)21(37)13-22(41-4)34-20-14-32(39)23(42-5)15-33(45-18(2)36,25(28(34)35)26(43-6)27(31)34)24(20)29(32)44-30(38)19-11-9-8-10-12-19;2*1-2(3)4/h8-12,20-29,37,39H,7,13-17H2,1-6H3;2*1H3,(H,3,4)/t20-,21?,22?,23?,24-,25?,26?,27-,28-,29?,31+,32+,33-,34?;;/m1../s1.

What are the key properties of acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate?

acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate has a molecular weight of 749.85 g/mol, XLogP of 1.86, 9 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;[(2R,3R,5S,8R,10R,13R,17S)-8-acetyloxy-11-ethyl-5,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] benzoate is sourced from PubChem (CID 23622982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).