[(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate

C58H82N6O11 — CID 174086284

About [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate

[(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate (PubChem CID 174086284) has the molecular formula C58H82N6O11 and a molecular weight of 1039.32 g/mol. Its IUPAC name is [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

• Compound Name: [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate
• PubChem CID: 174086284
• Molecular Formula: C58H82N6O11
• Molecular Weight: 1039.32 g/mol
• Exact Mass: 1038.60
• IUPAC Name: [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C(C)(C)C(=O)N2CCN(C3CCCCC3)CC2)[C@H](C)C/C=C/O[C@@]2(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/C58H82N6O11/c1-32(2)31-62-24-22-58(23-25-62)60-43-40-41-48(67)38(8)51-42(40)52(69)57(11,75-51)73-30-16-19-34(4)50(74-55(72)56(9,10)54(71)64-28-26-63(27-29-64)39-20-13-12-14-21-39)37(7)47(66)36(6)46(65)33(3)17-15-18-35(5)53(70)59-45(49(41)68)44(43)61-58/h15-18,30,32-34,36-37,39,46-47,50,60,65-68H,12-14,19-29,31H2,1-11H3/b17-15+,30-16+,35-18-,59-45-/t33-,34+,36+,37+,46-,47+,50+,57-/m0/s1
• InChIKey: AJUSDHKTHYAMPW-RVEHBYDOSA-N
• XLogP: 6.61
• TPSA: 223.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 6
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1039.32
LogP ≤ 5	6.61
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 [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate?

The IUPAC name of [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate (CID 174086284) is [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate.

What is the SMILES notation for [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate?

The canonical SMILES for [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate is C/C1=C/C=C/[C@H](C)[C@H](O)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](OC(=O)C(C)(C)C(=O)N2CCN(C3CCCCC3)CC2)[C@H](C)C/C=C/O[C@@]2(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 [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate?

The InChIKey is AJUSDHKTHYAMPW-RVEHBYDOSA-N. The full InChI is InChI=1S/C58H82N6O11/c1-32(2)31-62-24-22-58(23-25-62)60-43-40-41-48(67)38(8)51-42(40)52(69)57(11,75-51)73-30-16-19-34(4)50(74-55(72)56(9,10)54(71)64-28-26-63(27-29-64)39-20-13-12-14-21-39)37(7)47(66)36(6)46(65)33(3)17-15-18-35(5)53(70)59-45(49(41)68)44(43)61-58/h15-18,30,32-34,36-37,39,46-47,50,60,65-68H,12-14,19-29,31H2,1-11H3/b17-15+,30-16+,35-18-,59-45-/t33-,34+,36+,37+,46-,47+,50+,57-/m0/s1.

What are the key properties of [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate?

[(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate has a molecular weight of 1039.32 g/mol, XLogP of 6.61, 6 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,12R,13R,14R,15R,16R,17S,18S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,14,16,18,22-heptamethyl-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-cyclohexylpiperazin-1-yl)-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 174086284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).