[(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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanoate

C60H72N6O10 — CID 168950076

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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanoate (PubChem CID 168950076) has the molecular formula C60H72N6O10 and a molecular weight of 1037.27 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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanoate
• PubChem CID: 168950076
• Molecular Formula: C60H72N6O10
• Molecular Weight: 1037.27 g/mol
• Exact Mass: 1036.53
• 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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanoate
• SMILES: C/C1=C/C=C/C(C)CCC(O)C[C@H](OC(=O)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC1=O
• InChI: InChI=1S/C60H72N6O10/c1-37(2)36-64-27-25-60(26-28-64)62-50-47-48-54(70)40(5)56-49(47)57(72)59(6,76-56)74-33-14-13-22-44(34-43(67)24-23-38(3)16-15-17-39(4)58(73)61-52(55(48)71)51(50)63-60)75-46(69)35-45(68)65-29-31-66(32-30-65)53(41-18-9-7-10-19-41)42-20-11-8-12-21-42/h7-12,14-21,33,37-38,43-44,53,67,70-71H,13,22-32,34-36H2,1-6H3,(H,61,73)/b16-15+,33-14+,39-17-/t38?,43?,44-,59?/m1/s1
• InChIKey: QHDGJSVPBLNHSQ-MSGVWGRLSA-N
• XLogP: 7.72
• TPSA: 203.13 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1037.27
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'catechol', '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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanoate (CID 168950076) 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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanoate is C/C1=C/C=C/C(C)CCC(O)C[C@H](OC(=O)CC(=O)N2CCN(C(c3ccccc3)c3ccccc3)CC2)CC/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC1=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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanoate?

The InChIKey is QHDGJSVPBLNHSQ-MSGVWGRLSA-N. The full InChI is InChI=1S/C60H72N6O10/c1-37(2)36-64-27-25-60(26-28-64)62-50-47-48-54(70)40(5)56-49(47)57(72)59(6,76-56)74-33-14-13-22-44(34-43(67)24-23-38(3)16-15-17-39(4)58(73)61-52(55(48)71)51(50)63-60)75-46(69)35-45(68)65-29-31-66(32-30-65)53(41-18-9-7-10-19-41)42-20-11-8-12-21-42/h7-12,14-21,33,37-38,43-44,53,67,70-71H,13,22-32,34-36H2,1-6H3,(H,61,73)/b16-15+,33-14+,39-17-/t38?,43?,44-,59?/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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanoate has a molecular weight of 1037.27 g/mol, XLogP of 7.72, 8 rotatable bonds, 4 hydrogen bond donors, and 14 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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-(4-benzhydrylpiperazin-1-yl)-3-oxopropanoate is sourced from PubChem (CID 168950076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).