(2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid

C27H30FN3O4 — CID 70843878

About (2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid

(2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid (PubChem CID 70843878) has the molecular formula C27H30FN3O4 and a molecular weight of 479.55 g/mol. Its IUPAC name is (2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid.

Molecular Properties

• Compound Name: (2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid
• PubChem CID: 70843878
• Molecular Formula: C27H30FN3O4
• Molecular Weight: 479.55 g/mol
• Exact Mass: 479.22
• IUPAC Name: (2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid
• SMILES: CC1=C[C@@H]2C(C(O)C[C@@]3(C)C2CC[C@]3(O)C(=O)O)[C@@]2(C)Cc3cnn(-c4ccc(F)nc4)c3C=C12
• InChI: InChI=1S/C27H30FN3O4/c1-14-8-17-18-6-7-27(35,24(33)34)26(18,3)11-21(32)23(17)25(2)10-15-12-30-31(20(15)9-19(14)25)16-4-5-22(28)29-13-16/h4-5,8-9,12-13,17-18,21,23,32,35H,6-7,10-11H2,1-3H3,(H,33,34)/t17-,18?,21?,23?,25-,26-,27-/m0/s1
• InChIKey: NOUSHEFGMGTMSE-VULNNDGDSA-N
• XLogP: 3.54
• TPSA: 108.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	479.55
LogP ≤ 5	3.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid?

The IUPAC name of (2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid (CID 70843878) is (2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid.

What is the SMILES notation for (2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid?

The canonical SMILES for (2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid is CC1=C[C@@H]2C(C(O)C[C@@]3(C)C2CC[C@]3(O)C(=O)O)[C@@]2(C)Cc3cnn(-c4ccc(F)nc4)c3C=C12.

What is the InChIKey of (2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid?

The InChIKey is NOUSHEFGMGTMSE-VULNNDGDSA-N. The full InChI is InChI=1S/C27H30FN3O4/c1-14-8-17-18-6-7-27(35,24(33)34)26(18,3)11-21(32)23(17)25(2)10-15-12-30-31(20(15)9-19(14)25)16-4-5-22(28)29-13-16/h4-5,8-9,12-13,17-18,21,23,32,35H,6-7,10-11H2,1-3H3,(H,33,34)/t17-,18?,21?,23?,25-,26-,27-/m0/s1.

What are the key properties of (2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid?

(2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid has a molecular weight of 479.55 g/mol, XLogP of 3.54, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,13S,17R,18S,20S)-7-(6-fluoro-3-pyridinyl)-17,20-dihydroxy-2,11,18-trimethyl-6,7-diazapentacyclo[11.7.0.02,10.04,8.014,18]icosa-4(8),5,9,11-tetraene-17-carboxylic acid is sourced from PubChem (CID 70843878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).