[(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate

C49H65BrN4O11 — CID 174141921

About [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate

[(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate (PubChem CID 174141921) has the molecular formula C49H65BrN4O11 and a molecular weight of 965.98 g/mol. Its IUPAC name is [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate.

Molecular Properties

• Compound Name: [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate
• PubChem CID: 174141921
• Molecular Formula: C49H65BrN4O11
• Molecular Weight: 965.98 g/mol
• Exact Mass: 964.38
• IUPAC Name: [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate
• SMILES: CO[C@H]1/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/C(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H](C)[C@H](OC(=O)CBr)[C@@H]1C)[C@@H]2C
• InChI: InChI=1S/C49H65BrN4O11/c1-24(2)23-54-19-17-49(18-20-54)52-36-33-34-39(56)28(6)44-35(33)45(58)48(11,65-44)61-21-16-31(60-12)27(5)42(62-32(55)22-50)30(8)43-29(7)41(63-47(9,10)64-43)25(3)14-13-15-26(4)46(59)51-38(40(34)57)37(36)53-49/h13-16,21,24-25,27,29-31,41-43,52,56-57H,17-20,22-23H2,1-12H3/b14-13+,21-16+,26-15-,51-38-/t25-,27+,29+,30-,31-,41-,42+,43+,48-/m0/s1
• InChIKey: MKFMADGBJGXJRD-XBYGXXENSA-N
• XLogP: 6.92
• TPSA: 187.04 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 5
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	965.98
LogP ≤ 5	6.92
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate?

The IUPAC name of [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate (CID 174141921) is [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate.

What is the SMILES notation for [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate?

The canonical SMILES for [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate is CO[C@H]1/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/C(=O)/C(C)=C\C=C\[C@H](C)[C@@H]2OC(C)(C)O[C@@H]([C@@H](C)[C@H](OC(=O)CBr)[C@@H]1C)[C@@H]2C.

What is the InChIKey of [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate?

The InChIKey is MKFMADGBJGXJRD-XBYGXXENSA-N. The full InChI is InChI=1S/C49H65BrN4O11/c1-24(2)23-54-19-17-49(18-20-54)52-36-33-34-39(56)28(6)44-35(33)45(58)48(11,65-44)61-21-16-31(60-12)27(5)42(62-32(55)22-50)30(8)43-29(7)41(63-47(9,10)64-43)25(3)14-13-15-26(4)46(59)51-38(40(34)57)37(36)53-49/h13-16,21,24-25,27,29-31,41-43,52,56-57H,17-20,22-23H2,1-12H3/b14-13+,21-16+,26-15-,51-38-/t25-,27+,29+,30-,31-,41-,42+,43+,48-/m0/s1.

What are the key properties of [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate?

[(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate has a molecular weight of 965.98 g/mol, XLogP of 6.92, 5 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S,9E,11S,12R,13R,14R,15R,19S,20S,21E,23Z,35R)-2,34-dihydroxy-11-methoxy-3,7,12,14,17,17,20,24,35-nonamethyl-1'-(2-methylpropyl)-6,25-dioxospiro[8,16,18,36-tetraoxa-26,29,31-triazahexacyclo[25.6.1.14,7.115,19.05,33.028,32]hexatriaconta-1(34),2,4,9,21,23,26,28,32-nonaene-30,4'-piperidine]-13-yl] 2-bromoacetate is sourced from PubChem (CID 174141921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).