(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one

C31H45FN2O3 — CID 167510328

About (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one (PubChem CID 167510328) has the molecular formula C31H45FN2O3 and a molecular weight of 512.71 g/mol. Its IUPAC name is (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one
• PubChem CID: 167510328
• Molecular Formula: C31H45FN2O3
• Molecular Weight: 512.71 g/mol
• Exact Mass: 512.34
• IUPAC Name: (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one
• SMILES: C[C@H](CCC(=O)N1CCc2cc(F)cnc21)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C31H45FN2O3/c1-18(4-7-27(37)34-13-10-19-14-21(32)17-33-29(19)34)23-5-6-24-28-25(9-12-31(23,24)3)30(2)11-8-22(35)15-20(30)16-26(28)36/h14,17-18,20,22-26,28,35-36H,4-13,15-16H2,1-3H3/t18-,20+,22-,23-,24+,25+,26+,28+,30+,31-/m1/s1
• InChIKey: IJCXEESASKQWDF-QTPUZMQVSA-N
• XLogP: 5.52
• TPSA: 73.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.71
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one?

The IUPAC name of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one (CID 167510328) is (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one.

What is the SMILES notation for (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one?

The canonical SMILES for (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one is C[C@H](CCC(=O)N1CCc2cc(F)cnc21)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one?

The InChIKey is IJCXEESASKQWDF-QTPUZMQVSA-N. The full InChI is InChI=1S/C31H45FN2O3/c1-18(4-7-27(37)34-13-10-19-14-21(32)17-33-29(19)34)23-5-6-24-28-25(9-12-31(23,24)3)30(2)11-8-22(35)15-20(30)16-26(28)36/h14,17-18,20,22-26,28,35-36H,4-13,15-16H2,1-3H3/t18-,20+,22-,23-,24+,25+,26+,28+,30+,31-/m1/s1.

What are the key properties of (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one?

(4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one has a molecular weight of 512.71 g/mol, XLogP of 5.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3R,5S,7S,8R,9S,10S,13R,14S,17R)-3,7-dihydroxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(5-fluoro-2,3-dihydropyrrolo[2,3-b]pyridin-1-yl)pentan-1-one is sourced from PubChem (CID 167510328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).