[(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

C35H49NO10 — CID 164946748

About [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate

[(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate (PubChem CID 164946748) has the molecular formula C35H49NO10 and a molecular weight of 643.77 g/mol. Its IUPAC name is [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
• PubChem CID: 164946748
• Molecular Formula: C35H49NO10
• Molecular Weight: 643.77 g/mol
• Exact Mass: 643.34
• IUPAC Name: [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate
• SMILES: CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H](C(OC)C23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27?,28?,29?,30-,32+,33+,34-,35+/m1/s1
• InChIKey: GAZDXIGXYWVWQX-LYMLLGNNSA-N
• XLogP: 2.72
• TPSA: 122.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.77
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?

The IUPAC name of [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate (CID 164946748) is [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate.

What is the SMILES notation for [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?

The canonical SMILES for [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate is CCN1C[C@]2(COC)CC[C@H](OC)[C@]34C1[C@H](C(OC)C23)[C@@]1(OC(C)=O)C[C@H](OC)[C@@]2(O)C[C@@H]4[C@@H]1[C@H]2OC(=O)c1ccc(OC)cc1.

What is the InChIKey of [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?

The InChIKey is GAZDXIGXYWVWQX-LYMLLGNNSA-N. The full InChI is InChI=1S/C35H49NO10/c1-8-36-17-32(18-40-3)14-13-23(42-5)35-22-15-33(39)24(43-6)16-34(46-19(2)37,26(29(35)36)27(44-7)28(32)35)25(22)30(33)45-31(38)20-9-11-21(41-4)12-10-20/h9-12,22-30,39H,8,13-18H2,1-7H3/t22-,23+,24+,25-,26+,27?,28?,29?,30-,32+,33+,34-,35+/m1/s1.

What are the key properties of [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate?

[(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate has a molecular weight of 643.77 g/mol, XLogP of 2.72, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4R,5S,6S,8R,9R,13S,16S,18R)-8-acetyloxy-11-ethyl-5-hydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] 4-methoxybenzoate is sourced from PubChem (CID 164946748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).