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

C₅₃H₇₅N₇O₁₁ — CID 168950114

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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-[4-[2-(dimethylamino)ethyl]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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-oxopropanoate (PubChem CID 168950114) has the molecular formula C₅₃H₇₅N₇O₁₁ and a molecular weight of 986.22 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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-[4-[2-(dimethylamino)ethyl]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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-oxopropanoate
• PubChem CID: 168950114
• Molecular Formula: C₅₃H₇₅N₇O₁₁
• Molecular Weight: 986.22 g/mol
• Exact Mass: 985.55
• 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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-[4-[2-(dimethylamino)ethyl]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(CCN(C)C)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)NC1=O
• InChI: InChI=1S/C53H75N7O11/c1-30(2)29-59-19-17-53(18-20-59)55-42-39-40-47(65)35(7)49-41(39)50(67)52(8,71-49)69-27-12-11-16-36(70-38(62)28-37(61)60-25-23-58(24-26-60)22-21-57(9)10)33(5)46(64)34(6)45(63)31(3)14-13-15-32(4)51(68)54-44(48(40)66)43(42)56-53/h12-15,27,30-31,33-34,36,45-46,63-66H,11,16-26,28-29H2,1-10H3,(H,54,68)/b14-13+,27-12+,32-15-/t31?,33-,34+,36+,45-,46?,52-/m0/s1
• InChIKey: RZGUZQAQAWRWLR-UISJLIRJSA-N
• XLogP: 3.95
• TPSA: 226.60 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	986.22
LogP ≤ 5	3.95
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': 'catechol', '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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-[4-[2-(dimethylamino)ethyl]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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-oxopropanoate (CID 168950114) 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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-[4-[2-(dimethylamino)ethyl]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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-[4-[2-(dimethylamino)ethyl]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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-[4-[2-(dimethylamino)ethyl]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(CCN(C)C)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)NC1=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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-oxopropanoate?

The InChIKey is RZGUZQAQAWRWLR-UISJLIRJSA-N. The full InChI is InChI=1S/C53H75N7O11/c1-30(2)29-59-19-17-53(18-20-59)55-42-39-40-47(65)35(7)49-41(39)50(67)52(8,71-49)69-27-12-11-16-36(70-38(62)28-37(61)60-25-23-58(24-26-60)22-21-57(9)10)33(5)46(64)34(6)45(63)31(3)14-13-15-32(4)51(68)54-44(48(40)66)43(42)56-53/h12-15,27,30-31,33-34,36,45-46,63-66H,11,16-26,28-29H2,1-10H3,(H,54,68)/b14-13+,27-12+,32-15-/t31?,33-,34+,36+,45-,46?,52-/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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-[4-[2-(dimethylamino)ethyl]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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-oxopropanoate has a molecular weight of 986.22 g/mol, XLogP of 3.95, 8 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(31),2,4,9,19,21,25(32),26,29-nonaene-28,4'-piperidine]-13-yl] 3-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-3-oxopropanoate is sourced from PubChem (CID 168950114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 168950114 — identifiers, structure, computed properties (public domain)

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