[(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate

C49H66N6O11 — CID 174086281

About [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate

[(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate (PubChem CID 174086281) has the molecular formula C49H66N6O11 and a molecular weight of 915.10 g/mol. Its IUPAC name is [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate.

Molecular Properties

• Compound Name: [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate
• PubChem CID: 174086281
• Molecular Formula: C49H66N6O11
• Molecular Weight: 915.10 g/mol
• Exact Mass: 914.48
• IUPAC Name: [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate
• SMILES: C/C1=C/C=C/C(C)[C@H](O)CC(O)C[C@H](OC(=O)CC(=O)N2CCCN(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)=N\C1=O
• InChI: InChI=1S/C49H66N6O11/c1-28(2)27-54-19-15-49(16-20-54)51-40-37-38-43(60)31(5)45-39(37)46(62)48(6,66-45)64-23-9-8-14-33(65-36(59)26-35(58)55-18-11-17-53(7)21-22-55)24-32(56)25-34(57)29(3)12-10-13-30(4)47(63)50-42(44(38)61)41(40)52-49/h9-10,12-13,23,28-29,32-34,51,56-57,60-61H,8,11,14-22,24-27H2,1-7H3/b12-10+,23-9+,30-13-,50-42-/t29?,32?,33-,34-,48+/m1/s1
• InChIKey: JBWKNELWXZOITL-IGRASUERSA-N
• XLogP: 3.92
• TPSA: 223.36 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 5
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.10
LogP ≤ 5	3.92
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,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate?

The IUPAC name of [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate (CID 174086281) is [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate.

What is the SMILES notation for [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate?

The canonical SMILES for [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate is C/C1=C/C=C/C(C)[C@H](O)CC(O)C[C@H](OC(=O)CC(=O)N2CCCN(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)=N\C1=O.

What is the InChIKey of [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate?

The InChIKey is JBWKNELWXZOITL-IGRASUERSA-N. The full InChI is InChI=1S/C49H66N6O11/c1-28(2)27-54-19-15-49(16-20-54)51-40-37-38-43(60)31(5)45-39(37)46(62)48(6,66-45)64-23-9-8-14-33(65-36(59)26-35(58)55-18-11-17-53(7)21-22-55)24-32(56)25-34(57)29(3)12-10-13-30(4)47(63)50-42(44(38)61)41(40)52-49/h9-10,12-13,23,28-29,32-34,51,56-57,60-61H,8,11,14-22,24-27H2,1-7H3/b12-10+,23-9+,30-13-,50-42-/t29?,32?,33-,34-,48+/m1/s1.

What are the key properties of [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate?

[(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate has a molecular weight of 915.10 g/mol, XLogP of 3.92, 5 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,13R,17R,19E,21Z)-2,15,17,32-tetrahydroxy-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(32),2,4,9,19,21,24,26,30-nonaene-28,4'-piperidine]-13-yl] 3-(4-methyl-1,4-diazepan-1-yl)-3-oxopropanoate is sourced from PubChem (CID 174086281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).