[(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate

C47H61N5O6S — CID 54607598

About [(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate

[(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate (PubChem CID 54607598) has the molecular formula C47H61N5O6S and a molecular weight of 824.10 g/mol. Its IUPAC name is [(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate.

Molecular Properties

• Compound Name: [(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate
• PubChem CID: 54607598
• Molecular Formula: C47H61N5O6S
• Molecular Weight: 824.10 g/mol
• Exact Mass: 823.43
• IUPAC Name: [(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate
• SMILES: CCSCCNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(OC(C)=O)C[C@H]7C=C(CC)CN(CCc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32
• InChI: InChI=1S/C47H61N5O6S/c1-7-30-23-31-26-46(58-29(4)53,39-33(15-20-51(27-30)28-31)32-13-10-11-14-36(32)49-39)35-24-34-37(25-38(35)57-6)50(5)41-45(34)17-21-52-19-12-16-44(8-2,40(45)52)42(54)47(41,56)43(55)48-18-22-59-9-3/h10-14,16,23-25,31,40-42,49,54,56H,7-9,15,17-22,26-28H2,1-6H3,(H,48,55)/t31-,40+,41-,42-,44-,45-,46+,47+/m1/s1
• InChIKey: ABEKLFVFUGUJFX-MGYRHACJSA-N
• XLogP: 5.27
• TPSA: 130.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.10
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate?

The IUPAC name of [(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate (CID 54607598) is [(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate.

What is the SMILES notation for [(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate?

The canonical SMILES for [(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate is CCSCCNC(=O)[C@@]1(O)[C@H](O)[C@]2(CC)C=CCN3CC[C@@]4(c5cc([C@@]6(OC(C)=O)C[C@H]7C=C(CC)CN(CCc8c6[nH]c6ccccc86)C7)c(OC)cc5N(C)[C@@H]14)[C@@H]32.

What is the InChIKey of [(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate?

The InChIKey is ABEKLFVFUGUJFX-MGYRHACJSA-N. The full InChI is InChI=1S/C47H61N5O6S/c1-7-30-23-31-26-46(58-29(4)53,39-33(15-20-51(27-30)28-31)32-13-10-11-14-36(32)49-39)35-24-34-37(25-38(35)57-6)50(5)41-45(34)17-21-52-19-12-16-44(8-2,40(45)52)42(54)47(41,56)43(55)48-18-22-59-9-3/h10-14,16,23-25,31,40-42,49,54,56H,7-9,15,17-22,26-28H2,1-6H3,(H,48,55)/t31-,40+,41-,42-,44-,45-,46+,47+/m1/s1.

What are the key properties of [(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate?

[(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate has a molecular weight of 824.10 g/mol, XLogP of 5.27, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(13S,15S)-17-ethyl-13-[(1R,9R,10S,11R,12R,19R)-12-ethyl-10-(2-ethylsulfanylethylcarbamoyl)-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]-1,11-diazatetracyclo[13.3.1.04,12.05,10]nonadeca-4(12),5,7,9,16-pentaen-13-yl] acetate is sourced from PubChem (CID 54607598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).