methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate

C43H54N4O6 — CID 100950916

About methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate

methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate (PubChem CID 100950916) has the molecular formula C43H54N4O6 and a molecular weight of 722.93 g/mol. Its IUPAC name is methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate.

Molecular Properties

• Compound Name: methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
• PubChem CID: 100950916
• Molecular Formula: C43H54N4O6
• Molecular Weight: 722.93 g/mol
• Exact Mass: 722.40
• IUPAC Name: methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate
• SMILES: CCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3C5(CO)OC6CCN7CC[C@]43[C@@H]7[C@]6(CC)[C@H]5O)C2)C1
• InChI: InChI=1S/C43H54N4O6/c1-6-25-18-26-21-42(39(50)52-5,35-28(12-15-46(22-25)23-26)27-10-8-9-11-31(27)44-35)30-19-29-32(20-33(30)51-4)45(3)37-41(29)14-17-47-16-13-34-40(7-2,36(41)47)38(49)43(37,24-48)53-34/h8-11,18-20,26,34,36-38,44,48-49H,6-7,12-17,21-24H2,1-5H3/t26-,34?,36+,37-,38-,40-,41-,42+,43?/m1/s1
• InChIKey: ANSOUCPESLMSRX-LBHAQVMUSA-N
• XLogP: 4.28
• TPSA: 110.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	722.93
LogP ≤ 5	4.28
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 (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The IUPAC name of methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate (CID 100950916) is methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate.

What is the SMILES notation for methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The canonical SMILES for methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate is CCC1=C[C@H]2CN(CCc3c([nH]c4ccccc34)[C@@](C(=O)OC)(c3cc4c(cc3OC)N(C)[C@H]3C5(CO)OC6CCN7CC[C@]43[C@@H]7[C@]6(CC)[C@H]5O)C2)C1.

What is the InChIKey of methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

The InChIKey is ANSOUCPESLMSRX-LBHAQVMUSA-N. The full InChI is InChI=1S/C43H54N4O6/c1-6-25-18-26-21-42(39(50)52-5,35-28(12-15-46(22-25)23-26)27-10-8-9-11-31(27)44-35)30-19-29-32(20-33(30)51-4)45(3)37-41(29)14-17-47-16-13-34-40(7-2,36(41)47)38(49)43(37,24-48)53-34/h8-11,18-20,26,34,36-38,44,48-49H,6-7,12-17,21-24H2,1-5H3/t26-,34?,36+,37-,38-,40-,41-,42+,43?/m1/s1.

What are the key properties of methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate?

methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate has a molecular weight of 722.93 g/mol, XLogP of 4.28, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (13S,15S)-17-ethyl-13-[(1R,9R,11R,12R,19R)-12-ethyl-11-hydroxy-10-(hydroxymethyl)-5-methoxy-8-methyl-20-oxa-8,16-diazahexacyclo[10.6.1.110,13.01,9.02,7.016,19]icosa-2,4,6-trien-4-yl]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaene-13-carboxylate is sourced from PubChem (CID 100950916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).