methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

C42H46N4O5 — CID 14463017

About methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate

methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate (PubChem CID 14463017) has the molecular formula C42H46N4O5 and a molecular weight of 686.85 g/mol. Its IUPAC name is methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
• PubChem CID: 14463017
• Molecular Formula: C42H46N4O5
• Molecular Weight: 686.85 g/mol
• Exact Mass: 686.35
• IUPAC Name: methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate
• SMILES: CC[C@]12C=C([C@H]3C=C[C@@]4(CC)CC(C(=O)OC)=C5Nc6ccccc6[C@@]56CCN3[C@@H]46)C(O)N3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32
• InChI: InChI=1S/C42H46N4O5/c1-5-39-16-15-31(45-19-17-41(37(39)45)27-11-7-9-13-29(27)43-32(41)25(22-39)35(48)50-3)24-21-40(6-2)23-26(36(49)51-4)33-42(18-20-46(34(24)47)38(40)42)28-12-8-10-14-30(28)44-33/h7-16,21,31,34,37-38,43-44,47H,5-6,17-20,22-23H2,1-4H3/t31-,34?,37+,38+,39+,40+,41+,42+/m1/s1
• InChIKey: CUFOZHUOWZMPMK-MLDCSIRYSA-N
• XLogP: 5.51
• TPSA: 103.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.85
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?

The IUPAC name of methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate (CID 14463017) is methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate.

What is the SMILES notation for methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?

The canonical SMILES for methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate is CC[C@]12C=C([C@H]3C=C[C@@]4(CC)CC(C(=O)OC)=C5Nc6ccccc6[C@@]56CCN3[C@@H]46)C(O)N3CC[C@]4(C(=C(C(=O)OC)C1)Nc1ccccc14)[C@@H]32.

What is the InChIKey of methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?

The InChIKey is CUFOZHUOWZMPMK-MLDCSIRYSA-N. The full InChI is InChI=1S/C42H46N4O5/c1-5-39-16-15-31(45-19-17-41(37(39)45)27-11-7-9-13-29(27)43-32(41)25(22-39)35(48)50-3)24-21-40(6-2)23-26(36(49)51-4)33-42(18-20-46(34(24)47)38(40)42)28-12-8-10-14-30(28)44-33/h7-16,21,31,34,37-38,43-44,47H,5-6,17-20,22-23H2,1-4H3/t31-,34?,37+,38+,39+,40+,41+,42+/m1/s1.

What are the key properties of methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate?

methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate has a molecular weight of 686.85 g/mol, XLogP of 5.51, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,12R,19S)-12-ethyl-14-[(1R,12R,15R,19S)-12-ethyl-10-methoxycarbonyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaen-15-yl]-15-hydroxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-carboxylate is sourced from PubChem (CID 14463017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).