[(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate

C55H68N8O10 — CID 174085976

About [(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate

[(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate (PubChem CID 174085976) has the molecular formula C55H68N8O10 and a molecular weight of 1001.19 g/mol. Its IUPAC name is [(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: [(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate
• PubChem CID: 174085976
• Molecular Formula: C55H68N8O10
• Molecular Weight: 1001.19 g/mol
• Exact Mass: 1000.51
• IUPAC Name: [(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate
• SMILES: C/C1=C/C=C/C(C)CCC(O)C[C@H](OC(=O)CC(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)CC/C=C/OC2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N\C1=O
• InChI: InChI=1S/C55H68N8O10/c1-32(2)31-61-24-20-55(21-25-61)59-45-42-43-48(67)35(5)50-44(42)51(69)54(6,73-50)71-28-10-9-15-37(29-36(64)19-18-33(3)13-11-14-34(4)52(70)58-47(49(43)68)46(45)60-55)72-41(66)30-40(65)62-22-12-23-63(27-26-62)53-56-38-16-7-8-17-39(38)57-53/h7-8,10-11,13-14,16-17,28,32-33,36-37,59,64,67-68H,9,12,15,18-27,29-31H2,1-6H3,(H,56,57)/b13-11+,28-10+,34-14-,58-47-/t33?,36?,37-,54?/m1/s1
• InChIKey: FHHNVPPFNXIOGL-AETSPQFCSA-N
• XLogP: 6.40
• TPSA: 231.81 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1001.19
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate?

The IUPAC name of [(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate (CID 174085976) is [(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate.

What is the SMILES notation for [(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate?

The canonical SMILES for [(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate is C/C1=C/C=C/C(C)CCC(O)C[C@H](OC(=O)CC(=O)N2CCCN(c3nc4ccccc4[nH]3)CC2)CC/C=C/OC2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(CC(C)C)CC2)N=5)=N\C1=O.

What is the InChIKey of [(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate?

The InChIKey is FHHNVPPFNXIOGL-AETSPQFCSA-N. The full InChI is InChI=1S/C55H68N8O10/c1-32(2)31-61-24-20-55(21-25-61)59-45-42-43-48(67)35(5)50-44(42)51(69)54(6,73-50)71-28-10-9-15-37(29-36(64)19-18-33(3)13-11-14-34(4)52(70)58-47(49(43)68)46(45)60-55)72-41(66)30-40(65)62-22-12-23-63(27-26-62)53-56-38-16-7-8-17-39(38)57-53/h7-8,10-11,13-14,16-17,28,32-33,36-37,59,64,67-68H,9,12,15,18-27,29-31H2,1-6H3,(H,56,57)/b13-11+,28-10+,34-14-,58-47-/t33?,36?,37-,54?/m1/s1.

What are the key properties of [(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate?

[(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate has a molecular weight of 1001.19 g/mol, XLogP of 6.40, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,13R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-1'-(2-methylpropyl)-6,23-dioxospiro[8,33-dioxa-24,27,29-triazapentacyclo[23.6.1.14,7.05,31.026,30]tritriaconta-1(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-[4-(1H-benzimidazol-2-yl)-1,4-diazepan-1-yl]-3-oxopropanoate is sourced from PubChem (CID 174085976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).