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

C50H68N6O11 — CID 174086260

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

[(7S,9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-hexamethyl-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-methylpiperazin-1-yl)-3-oxopropanoate (PubChem CID 174086260) has the molecular formula C50H68N6O11 and a molecular weight of 929.12 g/mol. Its IUPAC name is [(7S,9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-hexamethyl-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-methylpiperazin-1-yl)-3-oxopropanoate.

Molecular Properties

• Compound Name: [(7S,9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-hexamethyl-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-methylpiperazin-1-yl)-3-oxopropanoate
• PubChem CID: 174086260
• Molecular Formula: C50H68N6O11
• Molecular Weight: 929.12 g/mol
• Exact Mass: 928.49
• IUPAC Name: [(7S,9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-hexamethyl-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-methylpiperazin-1-yl)-3-oxopropanoate
• SMILES: C/C1=C/C=C/C(C)[C@H](O)[C@@H](C)[C@@H](O)C[C@H](OC(=O)CC(=O)N2CCN(C)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/C50H68N6O11/c1-27(2)26-55-17-15-50(16-18-55)52-40-37-38-44(61)32(7)46-39(37)47(63)49(8,67-46)65-23-11-14-28(3)34(66-36(59)25-35(58)56-21-19-54(9)20-22-56)24-33(57)31(6)43(60)29(4)12-10-13-30(5)48(64)51-42(45(38)62)41(40)53-50/h10-13,23,27-29,31,33-34,43,52,57,60-62H,14-22,24-26H2,1-9H3/b12-10+,23-11+,30-13-,51-42-/t28-,29?,31+,33+,34+,43+,49+/m1/s1
• InChIKey: MEFXLBXOCNJPOH-VZTAOWIHSA-N
• XLogP: 4.02
• TPSA: 223.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	929.12
LogP ≤ 5	4.02
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,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-hexamethyl-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-methylpiperazin-1-yl)-3-oxopropanoate?

The IUPAC name of [(7S,9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-hexamethyl-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-methylpiperazin-1-yl)-3-oxopropanoate (CID 174086260) is [(7S,9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-hexamethyl-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-methylpiperazin-1-yl)-3-oxopropanoate.

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

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

The InChIKey is MEFXLBXOCNJPOH-VZTAOWIHSA-N. The full InChI is InChI=1S/C50H68N6O11/c1-27(2)26-55-17-15-50(16-18-55)52-40-37-38-44(61)32(7)46-39(37)47(63)49(8,67-46)65-23-11-14-28(3)34(66-36(59)25-35(58)56-21-19-54(9)20-22-56)24-33(57)31(6)43(60)29(4)12-10-13-30(5)48(64)51-42(45(38)62)41(40)53-50/h10-13,23,27-29,31,33-34,43,52,57,60-62H,14-22,24-26H2,1-9H3/b12-10+,23-11+,30-13-,51-42-/t28-,29?,31+,33+,34+,43+,49+/m1/s1.

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

[(7S,9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-hexamethyl-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-methylpiperazin-1-yl)-3-oxopropanoate has a molecular weight of 929.12 g/mol, XLogP of 4.02, 5 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,12R,13S,15S,16S,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,12,16,18,22-hexamethyl-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-methylpiperazin-1-yl)-3-oxopropanoate is sourced from PubChem (CID 174086260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).