[(7S,9E,13R,14R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate

C53H67N7O11 — CID 168950260

About [(7S,9E,13R,14R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate

[(7S,9E,13R,14R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate (PubChem CID 168950260) has the molecular formula C53H67N7O11 and a molecular weight of 978.16 g/mol. Its IUPAC name is [(7S,9E,13R,14R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate.

Molecular Properties

• Compound Name: [(7S,9E,13R,14R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate
• PubChem CID: 168950260
• Molecular Formula: C53H67N7O11
• Molecular Weight: 978.16 g/mol
• Exact Mass: 977.49
• IUPAC Name: [(7S,9E,13R,14R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate
• SMILES: C/C1=C/C=C/C(C)[C@H](O)CC(O)[C@@H](C)[C@H](OC(=O)CC(=O)N2CCN(c3ccncc3)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/C53H67N7O11/c1-30(2)29-58-20-16-53(17-21-58)56-44-41-42-47(65)34(6)49-43(41)50(67)52(7,71-49)69-26-9-8-13-38(70-40(64)28-39(63)60-24-22-59(23-25-60)35-14-18-54-19-15-35)33(5)37(62)27-36(61)31(3)11-10-12-32(4)51(68)55-46(48(42)66)45(44)57-53/h9-12,14-15,18-19,26,30-31,33,36-38,61-62,65-66H,8,13,16-17,20-25,27-29H2,1-7H3,(H,55,68)/b11-10+,26-9+,32-12-/t31?,33-,36-,37?,38-,52+/m1/s1
• InChIKey: YDHDQUIYNNHESN-MIFHPOKNSA-N
• XLogP: 4.75
• TPSA: 236.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 16
• Rotatable Bonds: 6
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	978.16
LogP ≤ 5	4.75
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,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate?

The IUPAC name of [(7S,9E,13R,14R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate (CID 168950260) is [(7S,9E,13R,14R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate.

What is the SMILES notation for [(7S,9E,13R,14R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate?

The canonical SMILES for [(7S,9E,13R,14R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate is C/C1=C/C=C/C(C)[C@H](O)CC(O)[C@@H](C)[C@H](OC(=O)CC(=O)N2CCN(c3ccncc3)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,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate?

The InChIKey is YDHDQUIYNNHESN-MIFHPOKNSA-N. The full InChI is InChI=1S/C53H67N7O11/c1-30(2)29-58-20-16-53(17-21-58)56-44-41-42-47(65)34(6)49-43(41)50(67)52(7,71-49)69-26-9-8-13-38(70-40(64)28-39(63)60-24-22-59(23-25-60)35-14-18-54-19-15-35)33(5)37(62)27-36(61)31(3)11-10-12-32(4)51(68)55-46(48(42)66)45(44)57-53/h9-12,14-15,18-19,26,30-31,33,36-38,61-62,65-66H,8,13,16-17,20-25,27-29H2,1-7H3,(H,55,68)/b11-10+,26-9+,32-12-/t31?,33-,36-,37?,38-,52+/m1/s1.

What are the key properties of [(7S,9E,13R,14R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate?

[(7S,9E,13R,14R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate has a molecular weight of 978.16 g/mol, XLogP of 4.75, 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,17R,19E,21Z)-2,15,17,32-tetrahydroxy-3,7,14,18,22-pentamethyl-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-oxo-3-(4-pyridin-4-ylpiperazin-1-yl)propanoate is sourced from PubChem (CID 168950260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).