(1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

C32H42BrN7O8 — CID 11216342

About (1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid

(1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (PubChem CID 11216342) has the molecular formula C32H42BrN7O8 and a molecular weight of 732.63 g/mol. Its IUPAC name is (1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

Molecular Properties

• Compound Name: (1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• PubChem CID: 11216342
• Molecular Formula: C32H42BrN7O8
• Molecular Weight: 732.63 g/mol
• Exact Mass: 731.23
• IUPAC Name: (1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
• SMILES: CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4ccc(OCCO)c(Br)c4)n3)CN2C1=O
• InChI: InChI=1S/C32H42BrN7O8/c1-31(2,3)48-30(46)34-23-10-8-6-4-5-7-9-20-17-32(20,29(44)45)35-27(42)24-16-21(18-39(24)28(23)43)40-37-26(36-38-40)19-11-12-25(22(33)15-19)47-14-13-41/h7,9,11-12,15,20-21,23-24,41H,4-6,8,10,13-14,16-18H2,1-3H3,(H,34,46)(H,35,42)(H,44,45)/b9-7-/t20-,21+,23+,24+,32+/m1/s1
• InChIKey: ZPXAJTXZMOLNMT-IGVDAQIKSA-N
• XLogP: 2.99
• TPSA: 198.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	732.63
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The IUPAC name of (1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid (CID 11216342) is (1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid.

What is the SMILES notation for (1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The canonical SMILES for (1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is CC(C)(C)OC(=O)N[C@H]1CCCCC/C=C\[C@@H]2C[C@]2(C(=O)O)NC(=O)[C@@H]2C[C@H](n3nnc(-c4ccc(OCCO)c(Br)c4)n3)CN2C1=O.

What is the InChIKey of (1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

The InChIKey is ZPXAJTXZMOLNMT-IGVDAQIKSA-N. The full InChI is InChI=1S/C32H42BrN7O8/c1-31(2,3)48-30(46)34-23-10-8-6-4-5-7-9-20-17-32(20,29(44)45)35-27(42)24-16-21(18-39(24)28(23)43)40-37-26(36-38-40)19-11-12-25(22(33)15-19)47-14-13-41/h7,9,11-12,15,20-21,23-24,41H,4-6,8,10,13-14,16-18H2,1-3H3,(H,34,46)(H,35,42)(H,44,45)/b9-7-/t20-,21+,23+,24+,32+/m1/s1.

What are the key properties of (1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid?

(1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid has a molecular weight of 732.63 g/mol, XLogP of 2.99, 7 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4S,6S,7Z,14S,18S)-18-[5-[3-bromo-4-(2-hydroxyethoxy)phenyl]tetrazol-2-yl]-14-[(2-methylpropan-2-yl)oxycarbonylamino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid is sourced from PubChem (CID 11216342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).