(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid

C31H39N3O5S — CID 59526546

About (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid

(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (PubChem CID 59526546) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid.

Molecular Properties

• Compound Name: (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
• PubChem CID: 59526546
• Molecular Formula: C31H39N3O5S
• Molecular Weight: 565.74 g/mol
• Exact Mass: 565.26
• IUPAC Name: (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid
• SMILES: COCCNC(=O)c1cccc(-n2ncc3c2C=C2CC[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@]5(O)C(=O)S)[C@@]2(C)C3)c1
• InChI: InChI=1S/C31H39N3O5S/c1-29-15-19-17-33-34(21-6-4-5-18(13-21)27(36)32-11-12-39-3)24(19)14-20(29)7-8-22-23-9-10-31(38,28(37)40)30(23,2)16-25(35)26(22)29/h4-6,13-14,17,22-23,25-26,35,38H,7-12,15-16H2,1-3H3,(H,32,36)(H,37,40)/t22-,23-,25-,26+,29-,30-,31-/m0/s1
• InChIKey: URHSUMDHVGPPKY-IOZUEHFQSA-N
• XLogP: 3.59
• TPSA: 113.68 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.74
LogP ≤ 5	3.59
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?

The IUPAC name of (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid (CID 59526546) is (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid.

What is the SMILES notation for (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?

The canonical SMILES for (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid is COCCNC(=O)c1cccc(-n2ncc3c2C=C2CC[C@@H]4[C@H]([C@@H](O)C[C@@]5(C)[C@H]4CC[C@]5(O)C(=O)S)[C@@]2(C)C3)c1.

What is the InChIKey of (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?

The InChIKey is URHSUMDHVGPPKY-IOZUEHFQSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-29-15-19-17-33-34(21-6-4-5-18(13-21)27(36)32-11-12-39-3)24(19)14-20(29)7-8-22-23-9-10-31(38,28(37)40)30(23,2)16-25(35)26(22)29/h4-6,13-14,17,22-23,25-26,35,38H,7-12,15-16H2,1-3H3,(H,32,36)(H,37,40)/t22-,23-,25-,26+,29-,30-,31-/m0/s1.

What are the key properties of (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid?

(1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid has a molecular weight of 565.74 g/mol, XLogP of 3.59, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,2R,13S,14S,17R,18S,20S)-17,20-dihydroxy-7-[3-(2-methoxyethylcarbamoyl)phenyl]-2,18-dimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9-triene-17-carbothioic S-acid is sourced from PubChem (CID 59526546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).