[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate

C35H43N3O5S — CID 70971194

About [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate

[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate (PubChem CID 70971194) has the molecular formula C35H43N3O5S and a molecular weight of 617.81 g/mol. Its IUPAC name is [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate.

Molecular Properties

• Compound Name: [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate
• PubChem CID: 70971194
• Molecular Formula: C35H43N3O5S
• Molecular Weight: 617.81 g/mol
• Exact Mass: 617.29
• IUPAC Name: [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate
• SMILES: CSCc1ccc(Cn2cc3c(n2)C=C2CC[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4C[C@H]4OC(C)=N[C@]45C(=O)COC(C)=O)[C@@]2(C)C3)cc1
• InChI: InChI=1S/C35H43N3O5S/c1-20-36-35(30(41)18-42-21(2)39)31(43-20)13-27-26-11-10-25-12-28-24(14-33(25,3)32(26)29(40)15-34(27,35)4)17-38(37-28)16-22-6-8-23(9-7-22)19-44-5/h6-9,12,17,26-27,29,31-32,40H,10-11,13-16,18-19H2,1-5H3/t26-,27-,29-,31+,32+,33-,34-,35+/m0/s1
• InChIKey: DUVTWXHDKUZSBP-ZQYOSTCASA-N
• XLogP: 5.25
• TPSA: 103.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.81
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate?

The IUPAC name of [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate (CID 70971194) is [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate.

What is the SMILES notation for [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate?

The canonical SMILES for [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate is CSCc1ccc(Cn2cc3c(n2)C=C2CC[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4C[C@H]4OC(C)=N[C@]45C(=O)COC(C)=O)[C@@]2(C)C3)cc1.

What is the InChIKey of [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate?

The InChIKey is DUVTWXHDKUZSBP-ZQYOSTCASA-N. The full InChI is InChI=1S/C35H43N3O5S/c1-20-36-35(30(41)18-42-21(2)39)31(43-20)13-27-26-11-10-25-12-28-24(14-33(25,3)32(26)29(40)15-34(27,35)4)17-38(37-28)16-22-6-8-23(9-7-22)19-44-5/h6-9,12,17,26-27,29,31-32,40H,10-11,13-16,18-19H2,1-5H3/t26-,27-,29-,31+,32+,33-,34-,35+/m0/s1.

What are the key properties of [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate?

[2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate has a molecular weight of 617.81 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(1S,2R,13S,14S,16R,20S,21S,23S)-23-hydroxy-2,18,21-trimethyl-6-[[4-(methylsulfanylmethyl)phenyl]methyl]-17-oxa-6,7,19-triazahexacyclo[11.10.0.02,10.04,8.014,21.016,20]tricosa-4,7,9,18-tetraen-20-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 70971194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).