(2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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

C30H34FN3O4S — CID 89195976

About (2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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

(2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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 89195976) has the molecular formula C30H34FN3O4S and a molecular weight of 551.68 g/mol. Its IUPAC name is (2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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: (2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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: 89195976
• Molecular Formula: C30H34FN3O4S
• Molecular Weight: 551.68 g/mol
• Exact Mass: 551.23
• IUPAC Name: (2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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: C[C@]12Cc3cnn(-c4ccc(F)nc4)c3C=C1CC[C@@H]1C2C(O)C[C@@]2(C)C1CC[C@]2(OC(=O)C1CC1)C(=O)S
• InChI: InChI=1S/C30H34FN3O4S/c1-28-12-17-14-33-34(19-6-8-24(31)32-15-19)22(17)11-18(28)5-7-20-21-9-10-30(27(37)39,38-26(36)16-3-4-16)29(21,2)13-23(35)25(20)28/h6,8,11,14-16,20-21,23,25,35H,3-5,7,9-10,12-13H2,1-2H3,(H,37,39)/t20-,21?,23?,25?,28-,29-,30-/m0/s1
• InChIKey: FUTGLYXWGAAKIT-BAQBUITKSA-N
• XLogP: 4.71
• TPSA: 94.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.68
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', '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 (2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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 (2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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 89195976) is (2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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 (2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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 (2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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 C[C@]12Cc3cnn(-c4ccc(F)nc4)c3C=C1CC[C@@H]1C2C(O)C[C@@]2(C)C1CC[C@]2(OC(=O)C1CC1)C(=O)S.

What is the InChIKey of (2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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 FUTGLYXWGAAKIT-BAQBUITKSA-N. The full InChI is InChI=1S/C30H34FN3O4S/c1-28-12-17-14-33-34(19-6-8-24(31)32-15-19)22(17)11-18(28)5-7-20-21-9-10-30(27(37)39,38-26(36)16-3-4-16)29(21,2)13-23(35)25(20)28/h6,8,11,14-16,20-21,23,25,35H,3-5,7,9-10,12-13H2,1-2H3,(H,37,39)/t20-,21?,23?,25?,28-,29-,30-/m0/s1.

What are the key properties of (2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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?

(2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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 551.68 g/mol, XLogP of 4.71, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,13S,17R,18S,20S)-17-(cyclopropanecarbonyloxy)-7-(6-fluoro-3-pyridinyl)-20-hydroxy-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 89195976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).