methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

C27H39N3O8 — CID 71205270

About methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate

methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (PubChem CID 71205270) has the molecular formula C27H39N3O8 and a molecular weight of 533.62 g/mol. Its IUPAC name is methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

Molecular Properties

• Compound Name: methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• PubChem CID: 71205270
• Molecular Formula: C27H39N3O8
• Molecular Weight: 533.62 g/mol
• Exact Mass: 533.27
• IUPAC Name: methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
• SMILES: COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)N2
• InChI: InChI=1S/C27H39N3O8/c1-17(31)37-20-14-22-23(32)29-27(25(34)36-2)15-18(27)10-6-4-3-5-7-13-21(24(33)30(22)16-20)28-26(35)38-19-11-8-9-12-19/h6,10,18-22H,3-5,7-9,11-16H2,1-2H3,(H,28,35)(H,29,32)/b10-6-/t18-,20-,21+,22+,27-/m1/s1
• InChIKey: VZCDRKOBZJHEKU-IXIZXWHZSA-N
• XLogP: 2.12
• TPSA: 140.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	533.62
LogP ≤ 5	2.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The IUPAC name of methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate (CID 71205270) is methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate.

What is the SMILES notation for methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The canonical SMILES for methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is COC(=O)[C@@]12C[C@H]1/C=C\CCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](OC(C)=O)C[C@H]1C(=O)N2.

What is the InChIKey of methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

The InChIKey is VZCDRKOBZJHEKU-IXIZXWHZSA-N. The full InChI is InChI=1S/C27H39N3O8/c1-17(31)37-20-14-22-23(32)29-27(25(34)36-2)15-18(27)10-6-4-3-5-7-13-21(24(33)30(22)16-20)28-26(35)38-19-11-8-9-12-19/h6,10,18-22H,3-5,7-9,11-16H2,1-2H3,(H,28,35)(H,29,32)/b10-6-/t18-,20-,21+,22+,27-/m1/s1.

What are the key properties of methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate?

methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate has a molecular weight of 533.62 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1S,4R,6S,7Z,14S,18R)-18-acetyloxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate is sourced from PubChem (CID 71205270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).