[(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate

C55H70N6O10 — CID 168949969

About [(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate

[(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate (PubChem CID 168949969) has the molecular formula C55H70N6O10 and a molecular weight of 975.20 g/mol. Its IUPAC name is [(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate.

Molecular Properties

• Compound Name: [(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate
• PubChem CID: 168949969
• Molecular Formula: C55H70N6O10
• Molecular Weight: 975.20 g/mol
• Exact Mass: 974.52
• IUPAC Name: [(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate
• SMILES: C/C1=C/C=C/[C@H](C)CC[C@@H](O)C[C@H](OC(=O)CC(=O)NC2CCN(Cc3ccccc3)CC2)CC/C=C/OC2(C)Oc3c(C)c(O)c4c(O)c(c5c(c4c3C2=O)=NC2(CCN(CC(C)C)CC2)N=5)NC1=O
• InChI: InChI=1S/C55H70N6O10/c1-33(2)31-61-26-22-55(23-27-61)58-46-43-44-49(65)36(5)51-45(43)52(67)54(6,71-51)69-28-11-10-17-40(70-42(64)30-41(63)56-38-20-24-60(25-21-38)32-37-15-8-7-9-16-37)29-39(62)19-18-34(3)13-12-14-35(4)53(68)57-48(50(44)66)47(46)59-55/h7-9,11-16,28,33-34,38-40,62,65-66H,10,17-27,29-32H2,1-6H3,(H,56,63)(H,57,68)/b13-12+,28-11+,35-14-/t34-,39+,40+,54?/m0/s1
• InChIKey: NLADMESBUIOPSR-WVBYLLRBSA-N
• XLogP: 6.57
• TPSA: 211.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 14
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	975.20
LogP ≤ 5	6.57
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	14

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 [(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate?

The IUPAC name of [(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate (CID 168949969) is [(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate.

What is the SMILES notation for [(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate?

The canonical SMILES for [(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate is C/C1=C/C=C/[C@H](C)CC[C@@H](O)C[C@H](OC(=O)CC(=O)NC2CCN(Cc3ccccc3)CC2)CC/C=C/OC2(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 [(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate?

The InChIKey is NLADMESBUIOPSR-WVBYLLRBSA-N. The full InChI is InChI=1S/C55H70N6O10/c1-33(2)31-61-26-22-55(23-27-61)58-46-43-44-49(65)36(5)51-45(43)52(67)54(6,71-51)69-28-11-10-17-40(70-42(64)30-41(63)56-38-20-24-60(25-21-38)32-37-15-8-7-9-16-37)29-39(62)19-18-34(3)13-12-14-35(4)53(68)57-48(50(44)66)47(46)59-55/h7-9,11-16,28,33-34,38-40,62,65-66H,10,17-27,29-32H2,1-6H3,(H,56,63)(H,57,68)/b13-12+,28-11+,35-14-/t34-,39+,40+,54?/m0/s1.

What are the key properties of [(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate?

[(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate has a molecular weight of 975.20 g/mol, XLogP of 6.57, 8 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(9E,13R,15R,18R,19E,21Z)-2,15,32-trihydroxy-3,7,18,22-tetramethyl-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-[(1-benzylpiperidin-4-yl)amino]-3-oxopropanoate is sourced from PubChem (CID 168949969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).