[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate

C34H47NO8 — CID 163190582

About [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate

[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate (PubChem CID 163190582) has the molecular formula C34H47NO8 and a molecular weight of 597.75 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 163190582
• Molecular Formula: C34H47NO8
• Molecular Weight: 597.75 g/mol
• Exact Mass: 597.33
• IUPAC Name: [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate
• SMILES: CCN1C[C@]2(COC)[C@H](O)C[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(=O)/C=C/c7ccccc7)[C@@H]5[C@](O)(C[C@@H]6OC)[C@@H]([C@H](OC)[C@H]23)[C@@H]14
• InChI: InChI=1S/C34H47NO8/c1-6-35-17-32(18-39-2)23(36)15-24(41-4)34-21-14-20-22(40-3)16-33(38,27(31(34)35)29(42-5)30(32)34)26(21)28(20)43-25(37)13-12-19-10-8-7-9-11-19/h7-13,20-24,26-31,36,38H,6,14-18H2,1-5H3/b13-12+/t20-,21-,22+,23-,24+,26-,27+,28+,29+,30-,31-,32+,33-,34+/m1/s1
• InChIKey: PEZDGSUPQGGPDV-JVPSRKDZSA-N
• XLogP: 2.39
• TPSA: 106.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	597.75
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate (CID 163190582) is [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate.

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

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

What is the InChIKey of [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate?

The InChIKey is PEZDGSUPQGGPDV-JVPSRKDZSA-N. The full InChI is InChI=1S/C34H47NO8/c1-6-35-17-32(18-39-2)23(36)15-24(41-4)34-21-14-20-22(40-3)16-33(38,27(31(34)35)29(42-5)30(32)34)26(21)28(20)43-25(37)13-12-19-10-8-7-9-11-19/h7-13,20-24,26-31,36,38H,6,14-18H2,1-5H3/b13-12+/t20-,21-,22+,23-,24+,26-,27+,28+,29+,30-,31-,32+,33-,34+/m1/s1.

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

[(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 597.75 g/mol, XLogP of 2.39, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S,5R,6S,8R,9R,10R,13R,14R,16S,17S,18R)-11-ethyl-8,14-dihydroxy-6,16,18-trimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-4-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 163190582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).