[(7S,9E,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate

C55H77N7O11 — CID 174085736

About [(7S,9E,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate

[(7S,9E,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate (PubChem CID 174085736) has the molecular formula C55H77N7O11 and a molecular weight of 1012.26 g/mol. Its IUPAC name is [(7S,9E,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate.

Molecular Properties

• Compound Name: [(7S,9E,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate
• PubChem CID: 174085736
• Molecular Formula: C55H77N7O11
• Molecular Weight: 1012.26 g/mol
• Exact Mass: 1011.57
• IUPAC Name: [(7S,9E,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate
• SMILES: C/C1=C/C=C/C(C)[C@H](O)[C@@H](C)C(O)[C@@H](C)[C@H](OC(=O)CC(=O)N2CCN(C3CCN(C)CC3)CC2)CC/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/C55H77N7O11/c1-31(2)30-60-22-18-55(19-23-60)57-44-41-42-49(67)36(7)51-43(41)52(69)54(8,73-51)71-28-11-10-15-38(72-40(64)29-39(63)62-26-24-61(25-27-62)37-16-20-59(9)21-17-37)34(5)48(66)35(6)47(65)32(3)13-12-14-33(4)53(70)56-46(50(42)68)45(44)58-55/h11-14,28,31-32,34-35,37-38,47-48,57,65-68H,10,15-27,29-30H2,1-9H3/b13-12+,28-11+,33-14-,56-46-/t32?,34-,35+,38+,47-,48?,54-/m0/s1
• InChIKey: GQAANHFHNMYLEX-YQDFJIQISA-N
• XLogP: 4.49
• TPSA: 226.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1012.26
LogP ≤ 5	4.49
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	16

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,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate?

The IUPAC name of [(7S,9E,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate (CID 174085736) is [(7S,9E,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate.

What is the SMILES notation for [(7S,9E,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate?

The canonical SMILES for [(7S,9E,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate is C/C1=C/C=C/C(C)[C@H](O)[C@@H](C)C(O)[C@@H](C)[C@H](OC(=O)CC(=O)N2CCN(C3CCN(C)CC3)CC2)CC/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,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate?

The InChIKey is GQAANHFHNMYLEX-YQDFJIQISA-N. The full InChI is InChI=1S/C55H77N7O11/c1-31(2)30-60-22-18-55(19-23-60)57-44-41-42-49(67)36(7)51-43(41)52(69)54(8,73-51)71-28-11-10-15-38(72-40(64)29-39(63)62-26-24-61(25-27-62)37-16-20-59(9)21-17-37)34(5)48(66)35(6)47(65)32(3)13-12-14-33(4)53(70)56-46(50(42)68)45(44)58-55/h11-14,28,31-32,34-35,37-38,47-48,57,65-68H,10,15-27,29-30H2,1-9H3/b13-12+,28-11+,33-14-,56-46-/t32?,34-,35+,38+,47-,48?,54-/m0/s1.

What are the key properties of [(7S,9E,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate?

[(7S,9E,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate has a molecular weight of 1012.26 g/mol, XLogP of 4.49, 6 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,13R,14R,16R,17S,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,16,18,22-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-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 174085736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).