[(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate

C44H57BrN4O9 — CID 135985372

About [(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate

[(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate (PubChem CID 135985372) has the molecular formula C44H57BrN4O9 and a molecular weight of 865.86 g/mol. Its IUPAC name is [(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate.

Molecular Properties

• Compound Name: [(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate
• PubChem CID: 135985372
• Molecular Formula: C44H57BrN4O9
• Molecular Weight: 865.86 g/mol
• Exact Mass: 864.33
• IUPAC Name: [(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate
• SMILES: C/C1=C/C=C/[C@H](C)[C@H](OC(=O)CBr)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)[C@H](C)[C@@H](C)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(C)CC2)N=5)=N\C1=O
• InChI: InChI=1S/C44H57BrN4O9/c1-21-14-19-56-43(9)41(54)32-30-31(37(52)28(8)40(32)58-43)38(53)35(34-33(30)47-44(48-34)15-17-49(10)18-16-44)46-42(55)23(3)13-11-12-22(2)39(57-29(50)20-45)27(7)36(51)26(6)25(5)24(21)4/h11-14,19,21-22,24-27,36,39,47,51-53H,15-18,20H2,1-10H3/b12-11+,19-14+,23-13-,46-35-/t21-,22-,24+,25+,26-,27-,36-,39-,43-/m0/s1
• InChIKey: DXHYHDUYORSHMD-ZHUYSXBOSA-N
• XLogP: 5.99
• TPSA: 179.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	865.86
LogP ≤ 5	5.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate?

The IUPAC name of [(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate (CID 135985372) is [(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate.

What is the SMILES notation for [(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate?

The canonical SMILES for [(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate is C/C1=C/C=C/[C@H](C)[C@H](OC(=O)CBr)[C@@H](C)[C@@H](O)[C@@H](C)[C@H](C)[C@H](C)[C@@H](C)/C=C/O[C@@]2(C)Oc3c(C)c(O)c4c(O)/c(c5c(c4c3C2=O)NC2(CCN(C)CC2)N=5)=N\C1=O.

What is the InChIKey of [(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate?

The InChIKey is DXHYHDUYORSHMD-ZHUYSXBOSA-N. The full InChI is InChI=1S/C44H57BrN4O9/c1-21-14-19-56-43(9)41(54)32-30-31(37(52)28(8)40(32)58-43)38(53)35(34-33(30)47-44(48-34)15-17-49(10)18-16-44)46-42(55)23(3)13-11-12-22(2)39(57-29(50)20-45)27(7)36(51)26(6)25(5)24(21)4/h11-14,19,21-22,24-27,36,39,47,51-53H,15-18,20H2,1-10H3/b12-11+,19-14+,23-13-,46-35-/t21-,22-,24+,25+,26-,27-,36-,39-,43-/m0/s1.

What are the key properties of [(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate?

[(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate has a molecular weight of 865.86 g/mol, XLogP of 5.99, 2 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11R,12R,13R,14S,15S,16S,17S,18S,19E,21Z)-2,15,32-trihydroxy-1',3,7,11,12,13,14,16,18,22-decamethyl-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]-17-yl] 2-bromoacetate is sourced from PubChem (CID 135985372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).