benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-(4-phenylmethoxycarbonylpiperazin-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

C52H68N4O4 — CID 174174771

About benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-(4-phenylmethoxycarbonylpiperazin-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-(4-phenylmethoxycarbonylpiperazin-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 174174771) has the molecular formula C52H68N4O4 and a molecular weight of 813.14 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-(4-phenylmethoxycarbonylpiperazin-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-(4-phenylmethoxycarbonylpiperazin-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: 174174771
• Molecular Formula: C52H68N4O4
• Molecular Weight: 813.14 g/mol
• Exact Mass: 812.52
• IUPAC Name: benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-(4-phenylmethoxycarbonylpiperazin-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(N2CCN(C(=O)OCc3ccccc3)CC2)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/C52H68N4O4/c1-34-21-24-52(46(57)59-32-37-15-11-9-12-16-37)26-25-50(7)40(43(52)35(34)2)19-20-42-49(6)31-39-44(48(4,5)41(49)22-23-51(42,50)8)53-36(3)54-45(39)55-27-29-56(30-28-55)47(58)60-33-38-17-13-10-14-18-38/h9-19,34-35,41-43H,20-33H2,1-8H3/t34-,35-,41+,42-,43-,49+,50+,51-,52-/m0/s1
• InChIKey: MYNWGJVKOOZXBP-KAAFVVHQSA-N
• XLogP: 10.66
• TPSA: 84.86 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.14
LogP ≤ 5	10.66
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(4-phenylmethoxycarbonylpiperazin-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-(4-phenylmethoxycarbonylpiperazin-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 174174771) is benzyl (1S,2S,11S,14S,15S,18S,21S,22S,23S)-2,7,10,10,14,15,21,22-octamethyl-5-(4-phenylmethoxycarbonylpiperazin-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-(4-phenylmethoxycarbonylpiperazin-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-(4-phenylmethoxycarbonylpiperazin-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(N2CCN(C(=O)OCc3ccccc3)CC2)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-(4-phenylmethoxycarbonylpiperazin-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 MYNWGJVKOOZXBP-KAAFVVHQSA-N. The full InChI is InChI=1S/C52H68N4O4/c1-34-21-24-52(46(57)59-32-37-15-11-9-12-16-37)26-25-50(7)40(43(52)35(34)2)19-20-42-49(6)31-39-44(48(4,5)41(49)22-23-51(42,50)8)53-36(3)54-45(39)55-27-29-56(30-28-55)47(58)60-33-38-17-13-10-14-18-38/h9-19,34-35,41-43H,20-33H2,1-8H3/t34-,35-,41+,42-,43-,49+,50+,51-,52-/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-(4-phenylmethoxycarbonylpiperazin-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-(4-phenylmethoxycarbonylpiperazin-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 813.14 g/mol, XLogP of 10.66, 6 rotatable bonds, 0 hydrogen bond donors, and 7 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-(4-phenylmethoxycarbonylpiperazin-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 174174771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).