[(9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate

C60H71N5O11 — CID 174085996

About [(9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate

[(9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate (PubChem CID 174085996) has the molecular formula C60H71N5O11 and a molecular weight of 1038.25 g/mol. Its IUPAC name is [(9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate.

Molecular Properties

• Compound Name: [(9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate
• PubChem CID: 174085996
• Molecular Formula: C60H71N5O11
• Molecular Weight: 1038.25 g/mol
• Exact Mass: 1037.52
• IUPAC Name: [(9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate
• SMILES: C/C1=C/C=C/C(C)[C@H](O)CC(O)C[C@H](OC(=O)CC(=O)N2CCC(c3ccc(-c4ccccc4)cc3)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/C60H71N5O11/c1-35(2)34-64-28-24-60(25-29-64)62-51-48-49-54(70)38(5)56-50(48)57(72)59(6,76-56)74-30-11-10-17-44(31-43(66)32-45(67)36(3)13-12-14-37(4)58(73)61-53(55(49)71)52(51)63-60)75-47(69)33-46(68)65-26-22-42(23-27-65)41-20-18-40(19-21-41)39-15-8-7-9-16-39/h7-9,11-16,18-21,30,35-36,42-45,62,66-67,70-71H,10,17,22-29,31-34H2,1-6H3/b13-12+,30-11+,37-14-,61-53-/t36?,43?,44-,45-,59?/m1/s1
• InChIKey: QDDXSXMKEABMSK-IHQTWHMDSA-N
• XLogP: 7.83
• TPSA: 220.12 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.25
LogP ≤ 5	7.83
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate?

The IUPAC name of [(9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate (CID 174085996) is [(9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate.

What is the SMILES notation for [(9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate?

The canonical SMILES for [(9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate is C/C1=C/C=C/C(C)[C@H](O)CC(O)C[C@H](OC(=O)CC(=O)N2CCC(c3ccc(-c4ccccc4)cc3)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,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate?

The InChIKey is QDDXSXMKEABMSK-IHQTWHMDSA-N. The full InChI is InChI=1S/C60H71N5O11/c1-35(2)34-64-28-24-60(25-29-64)62-51-48-49-54(70)38(5)56-50(48)57(72)59(6,76-56)74-30-11-10-17-44(31-43(66)32-45(67)36(3)13-12-14-37(4)58(73)61-53(55(49)71)52(51)63-60)75-47(69)33-46(68)65-26-22-42(23-27-65)41-20-18-40(19-21-41)39-15-8-7-9-16-39/h7-9,11-16,18-21,30,35-36,42-45,62,66-67,70-71H,10,17,22-29,31-34H2,1-6H3/b13-12+,30-11+,37-14-,61-53-/t36?,43?,44-,45-,59?/m1/s1.

What are the key properties of [(9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate?

[(9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate has a molecular weight of 1038.25 g/mol, XLogP of 7.83, 7 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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-oxo-3-[4-(4-phenylphenyl)piperidin-1-yl]propanoate is sourced from PubChem (CID 174085996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).