(3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

C36H57BrN4O8 — CID 53355337

About (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone

(3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone (PubChem CID 53355337) has the molecular formula C36H57BrN4O8 and a molecular weight of 753.78 g/mol. Its IUPAC name is (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
• PubChem CID: 53355337
• Molecular Formula: C36H57BrN4O8
• Molecular Weight: 753.78 g/mol
• Exact Mass: 752.34
• IUPAC Name: (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone
• SMILES: CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O
• InChI: InChI=1S/C36H57BrN4O8/c1-20(2)27-33(44)40(11)29(22(5)6)36(47)49-30(23(7)8)34(45)41-19-15-16-25(41)32(43)39(10)28(21(3)4)35(46)48-26(17-13-12-14-18-37)24(9)31(42)38-27/h20-30H,12-13,15-17,19H2,1-11H3,(H,38,42)/t24-,25-,26+,27-,28-,29-,30-/m0/s1
• InChIKey: UQYHDSHIIDYSSP-PYYGQVSISA-N
• XLogP: 3.74
• TPSA: 142.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.78
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?

The IUPAC name of (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone (CID 53355337) is (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone.

What is the SMILES notation for (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?

The canonical SMILES for (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone is CC(C)[C@@H]1NC(=O)[C@@H](C)[C@@H](CCCC#CBr)OC(=O)[C@H](C(C)C)N(C)C(=O)[C@@H]2CCCN2C(=O)[C@H](C(C)C)OC(=O)[C@H](C(C)C)N(C)C1=O.

What is the InChIKey of (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?

The InChIKey is UQYHDSHIIDYSSP-PYYGQVSISA-N. The full InChI is InChI=1S/C36H57BrN4O8/c1-20(2)27-33(44)40(11)29(22(5)6)36(47)49-30(23(7)8)34(45)41-19-15-16-25(41)32(43)39(10)28(21(3)4)35(46)48-26(17-13-12-14-18-37)24(9)31(42)38-27/h20-30H,12-13,15-17,19H2,1-11H3,(H,38,42)/t24-,25-,26+,27-,28-,29-,30-/m0/s1.

What are the key properties of (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone?

(3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone has a molecular weight of 753.78 g/mol, XLogP of 3.74, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,13R,16S,19S)-13-(5-bromopent-4-ynyl)-7,12,17-trimethyl-3,6,9,16-tetra(propan-2-yl)-4,14-dioxa-1,7,10,17-tetrazabicyclo[17.3.0]docosane-2,5,8,11,15,18-hexone is sourced from PubChem (CID 53355337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).