[2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate

C32H40Br2N4O6 — CID 59778854

About [2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate

[2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate (PubChem CID 59778854) has the molecular formula C32H40Br2N4O6 and a molecular weight of 736.50 g/mol. Its IUPAC name is [2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate
• PubChem CID: 59778854
• Molecular Formula: C32H40Br2N4O6
• Molecular Weight: 736.50 g/mol
• Exact Mass: 734.13
• IUPAC Name: [2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate
• SMILES: CC(=O)Oc1c(Br)cc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NC[C@@H](C)Oc3ccccc3CCCNC2=O)cc1Br
• InChI: InChI=1S/C32H40Br2N4O6/c1-18-17-36-28(23-11-12-23)32(42)38(4)19(2)30(40)37-26(16-21-14-24(33)29(25(34)15-21)44-20(3)39)31(41)35-13-7-9-22-8-5-6-10-27(22)43-18/h5-6,8,10,14-15,18-19,23,26,28,36H,7,9,11-13,16-17H2,1-4H3,(H,35,41)(H,37,40)/t18-,19-,26-,28+/m1/s1
• InChIKey: RMVNZNJGGYSFHC-PPGSSFKCSA-N
• XLogP: 3.91
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.50
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate?

The IUPAC name of [2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate (CID 59778854) is [2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate.

What is the SMILES notation for [2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate?

The canonical SMILES for [2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate is CC(=O)Oc1c(Br)cc(C[C@H]2NC(=O)[C@@H](C)N(C)C(=O)[C@H](C3CC3)NC[C@@H](C)Oc3ccccc3CCCNC2=O)cc1Br.

What is the InChIKey of [2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate?

The InChIKey is RMVNZNJGGYSFHC-PPGSSFKCSA-N. The full InChI is InChI=1S/C32H40Br2N4O6/c1-18-17-36-28(23-11-12-23)32(42)38(4)19(2)30(40)37-26(16-21-14-24(33)29(25(34)15-21)44-20(3)39)31(41)35-13-7-9-22-8-5-6-10-27(22)43-18/h5-6,8,10,14-15,18-19,23,26,28,36H,7,9,11-13,16-17H2,1-4H3,(H,35,41)(H,37,40)/t18-,19-,26-,28+/m1/s1.

What are the key properties of [2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate?

[2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate has a molecular weight of 736.50 g/mol, XLogP of 3.91, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2,6-dibromo-4-[[(3R,6S,9R,12R)-6-cyclopropyl-3,8,9-trimethyl-7,10,13-trioxo-2-oxa-5,8,11,14-tetrazabicyclo[16.4.0]docosa-1(22),18,20-trien-12-yl]methyl]phenyl] acetate is sourced from PubChem (CID 59778854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).