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

C35H47NO7 — CID 101428706

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

[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate (PubChem CID 101428706) has the molecular formula C35H47NO7 and a molecular weight of 593.76 g/mol. Its IUPAC name is [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate.

Molecular Properties

• Compound Name: [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate
• PubChem CID: 101428706
• Molecular Formula: C35H47NO7
• Molecular Weight: 593.76 g/mol
• Exact Mass: 593.34
• IUPAC Name: [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate
• SMILES: CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](OC(=O)/C=C/c5ccccc5)(C[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14
• InChI: InChI=1S/C35H47NO7/c1-6-36-19-33(20-39-3)15-14-28(41-5)35-24-16-23-26(40-4)18-34(25(32(35)36)17-27(33)35,30(24)31(23)42-21(2)37)43-29(38)13-12-22-10-8-7-9-11-22/h7-13,23-28,30-32H,6,14-20H2,1-5H3/b13-12+/t23-,24-,25+,26+,27-,28+,30-,31+,32-,33+,34+,35-/m1/s1
• InChIKey: OTYVKQUBRWABPD-NPOXOTRYSA-N
• XLogP: 4.37
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.76
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate?

The IUPAC name of [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate (CID 101428706) is [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate.

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

The canonical SMILES for [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate is CCN1C[C@]2(COC)CC[C@H](OC)[C@@]34[C@@H]5C[C@H]6[C@H](OC(C)=O)[C@@H]5[C@](OC(=O)/C=C/c5ccccc5)(C[C@@H]6OC)[C@@H](C[C@H]23)[C@@H]14.

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

The InChIKey is OTYVKQUBRWABPD-NPOXOTRYSA-N. The full InChI is InChI=1S/C35H47NO7/c1-6-36-19-33(20-39-3)15-14-28(41-5)35-24-16-23-26(40-4)18-34(25(32(35)36)17-27(33)35,30(24)31(23)42-21(2)37)43-29(38)13-12-22-10-8-7-9-11-22/h7-13,23-28,30-32H,6,14-20H2,1-5H3/b13-12+/t23-,24-,25+,26+,27-,28+,30-,31+,32-,33+,34+,35-/m1/s1.

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

[(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate has a molecular weight of 593.76 g/mol, XLogP of 4.37, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2R,3R,4S,5R,6S,8S,9S,10R,13S,16S,17R)-4-acetyloxy-11-ethyl-6,16-dimethoxy-13-(methoxymethyl)-11-azahexacyclo[7.7.2.12,5.01,10.03,8.013,17]nonadecan-8-yl] (E)-3-phenylprop-2-enoate is sourced from PubChem (CID 101428706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).