methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

C43H55N5O7 — CID 59179355

About methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate

methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (PubChem CID 59179355) has the molecular formula C43H55N5O7 and a molecular weight of 753.94 g/mol. Its IUPAC name is methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• PubChem CID: 59179355
• Molecular Formula: C43H55N5O7
• Molecular Weight: 753.94 g/mol
• Exact Mass: 753.41
• IUPAC Name: methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate
• SMILES: CCC1=CCN2CC[C@]34c5cc([C@@]6(C(=O)OC)CC7CN(CCc8c6[nH]c6ccccc86)CC(O)(CC)C7)c(OC)cc5N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)C1[C@H]24
• InChI: InChI=1S/C43H55N5O7/c1-6-25-12-16-48-17-14-41-28-18-29(32(54-4)19-31(28)46(3)37(41)43(53,38(44)50)36(49)33(25)35(41)48)42(39(51)55-5)21-24-20-40(52,7-2)23-47(22-24)15-13-27-26-10-8-9-11-30(26)45-34(27)42/h8-12,18-19,24,33,35-37,45,49,52-53H,6-7,13-17,20-23H2,1-5H3,(H2,44,50)/t24?,33?,35-,36+,37+,40?,41+,42-,43+/m0/s1
• InChIKey: ZDIFRJGICVZLSB-PBWJCMNSSA-N
• XLogP: 2.73
• TPSA: 164.82 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	753.94
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The IUPAC name of methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate (CID 59179355) is methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate.

What is the SMILES notation for methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The canonical SMILES for methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is CCC1=CCN2CC[C@]34c5cc([C@@]6(C(=O)OC)CC7CN(CCc8c6[nH]c6ccccc86)CC(O)(CC)C7)c(OC)cc5N(C)[C@H]3[C@@](O)(C(N)=O)[C@H](O)C1[C@H]24.

What is the InChIKey of methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

The InChIKey is ZDIFRJGICVZLSB-PBWJCMNSSA-N. The full InChI is InChI=1S/C43H55N5O7/c1-6-25-12-16-48-17-14-41-28-18-29(32(54-4)19-31(28)46(3)37(41)43(53,38(44)50)36(49)33(25)35(41)48)42(39(51)55-5)21-24-20-40(52,7-2)23-47(22-24)15-13-27-26-10-8-9-11-30(26)45-34(27)42/h8-12,18-19,24,33,35-37,45,49,52-53H,6-7,13-17,20-23H2,1-5H3,(H2,44,50)/t24?,33?,35-,36+,37+,40?,41+,42-,43+/m0/s1.

What are the key properties of methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate?

methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate has a molecular weight of 753.94 g/mol, XLogP of 2.73, 6 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S)-13-[(1R,9R,10S,11R,19S)-10-carbamoyl-13-ethyl-10,11-dihydroxy-5-methoxy-8-methyl-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,13-tetraen-4-yl]-17-ethyl-17-hydroxy-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9-tetraene-13-carboxylate is sourced from PubChem (CID 59179355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).