methyl (1R,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

C41H44N4O5 — CID 102361797

About methyl (1R,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate

methyl (1R,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (PubChem CID 102361797) has the molecular formula C41H44N4O5 and a molecular weight of 672.83 g/mol. Its IUPAC name is methyl (1R,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate.

Molecular Properties

• Compound Name: methyl (1R,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
• PubChem CID: 102361797
• Molecular Formula: C41H44N4O5
• Molecular Weight: 672.83 g/mol
• Exact Mass: 672.33
• IUPAC Name: methyl (1R,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate
• SMILES: CC[C@]12C=CCN3Cc4c(n(c5ccccc5c4=O)[C@@H](c4cc5c(cc4OC)NC4=C(C(=O)OC)C[C@]6(C(C)O)C=CCN7CC[C@@]45[C@@H]76)C1)[C@@H]32
• InChI: InChI=1S/C41H44N4O5/c1-5-39-12-8-16-44-22-27-33(36(39)44)45(30-11-7-6-10-24(30)34(27)47)31(21-39)25-18-28-29(19-32(25)49-3)42-35-26(37(48)50-4)20-40(23(2)46)13-9-15-43-17-14-41(28,35)38(40)43/h6-13,18-19,23,31,36,38,42,46H,5,14-17,20-22H2,1-4H3/t23?,31-,36-,38+,39+,40+,41+/m1/s1
• InChIKey: SAENWZIKYMKLQU-HMRBUCHHSA-N
• XLogP: 5.33
• TPSA: 96.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.83
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	2
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,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?

The IUPAC name of methyl (1R,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate (CID 102361797) is methyl (1R,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate.

What is the SMILES notation for methyl (1R,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?

The canonical SMILES for methyl (1R,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate is CC[C@]12C=CCN3Cc4c(n(c5ccccc5c4=O)[C@@H](c4cc5c(cc4OC)NC4=C(C(=O)OC)C[C@]6(C(C)O)C=CCN7CC[C@@]45[C@@H]76)C1)[C@@H]32.

What is the InChIKey of methyl (1R,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?

The InChIKey is SAENWZIKYMKLQU-HMRBUCHHSA-N. The full InChI is InChI=1S/C41H44N4O5/c1-5-39-12-8-16-44-22-27-33(36(39)44)45(30-11-7-6-10-24(30)34(27)47)31(21-39)25-18-28-29(19-32(25)49-3)42-35-26(37(48)50-4)20-40(23(2)46)13-9-15-43-17-14-41(28,35)38(40)43/h6-13,18-19,23,31,36,38,42,46H,5,14-17,20-22H2,1-4H3/t23?,31-,36-,38+,39+,40+,41+/m1/s1.

What are the key properties of methyl (1R,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate?

methyl (1R,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate has a molecular weight of 672.83 g/mol, XLogP of 5.33, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (1R,12S,19R)-4-[(10R,12R,17S)-12-ethyl-2-oxo-9,16-diazapentacyclo[14.2.1.03,8.09,18.012,17]nonadeca-1(18),3,5,7,13-pentaen-10-yl]-12-(1-hydroxyethyl)-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,9,13-pentaene-10-carboxylate is sourced from PubChem (CID 102361797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).