benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate

C44H61N3O2 — CID 174174749

About benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate

benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate (PubChem CID 174174749) has the molecular formula C44H61N3O2 and a molecular weight of 663.99 g/mol. Its IUPAC name is benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate.

Molecular Properties

• Compound Name: benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate
• PubChem CID: 174174749
• Molecular Formula: C44H61N3O2
• Molecular Weight: 663.99 g/mol
• Exact Mass: 663.48
• IUPAC Name: benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate
• SMILES: Cc1nc(N2CCCC2)c2c(n1)C(C)(C)[C@H]1CC[C@@]3(C)[C@@H](CC=C4[C@@H]5[C@@H](C)[C@@H](C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@]43C)[C@]1(C)C2
• InChI: InChI=1S/C44H61N3O2/c1-28-18-21-44(39(48)49-27-31-14-10-9-11-15-31)23-22-42(7)33(36(44)29(28)2)16-17-35-41(6)26-32-37(40(4,5)34(41)19-20-43(35,42)8)45-30(3)46-38(32)47-24-12-13-25-47/h9-11,14-16,28-29,34-36H,12-13,17-27H2,1-8H3/t28-,29-,34+,35-,36-,41+,42+,43-,44-/m0/s1
• InChIKey: JSHGUPKKUHSSRF-HDEWPQBESA-N
• XLogP: 9.80
• TPSA: 55.32 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.99
LogP ≤ 5	9.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate?

The IUPAC name of benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate (CID 174174749) is benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate.

What is the SMILES notation for benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate?

The canonical SMILES for benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate is Cc1nc(N2CCCC2)c2c(n1)C(C)(C)[C@H]1CC[C@@]3(C)[C@@H](CC=C4[C@@H]5[C@@H](C)[C@@H](C)CC[C@]5(C(=O)OCc5ccccc5)CC[C@]43C)[C@]1(C)C2.

What is the InChIKey of benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate?

The InChIKey is JSHGUPKKUHSSRF-HDEWPQBESA-N. The full InChI is InChI=1S/C44H61N3O2/c1-28-18-21-44(39(48)49-27-31-14-10-9-11-15-31)23-22-42(7)33(36(44)29(28)2)16-17-35-41(6)26-32-37(40(4,5)34(41)19-20-43(35,42)8)45-30(3)46-38(32)47-24-12-13-25-47/h9-11,14-16,28-29,34-36H,12-13,17-27H2,1-8H3/t28-,29-,34+,35-,36-,41+,42+,43-,44-/m0/s1.

What are the key properties of benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate?

benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate has a molecular weight of 663.99 g/mol, XLogP of 9.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-pyrrolidin-1-yl-6,8-diazahexacyclo[12.12.0.02,11.04,9.015,24.018,23]hexacosa-4(9),5,7,24-tetraene-18-carboxylate is sourced from PubChem (CID 174174749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).