2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

C29H39F2N3O2 — CID 145065398

About 2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone

2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (PubChem CID 145065398) has the molecular formula C29H39F2N3O2 and a molecular weight of 499.65 g/mol. Its IUPAC name is 2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

Molecular Properties

• Compound Name: 2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• PubChem CID: 145065398
• Molecular Formula: C29H39F2N3O2
• Molecular Weight: 499.65 g/mol
• Exact Mass: 499.30
• IUPAC Name: 2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
• SMILES: C[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)Cn5nnc6c(F)cc(F)cc65)CC[C@H]4[C@@H]3CC[C@]2(C)C1
• InChI: InChI=1S/C29H39F2N3O2/c1-26-9-7-18-19-5-6-21(24(35)15-34-23-14-17(30)13-22(31)25(23)32-33-34)28(19,3)10-8-20(18)29(26,4)12-11-27(2,36)16-26/h13-14,18-21,36H,5-12,15-16H2,1-4H3/t18-,19-,20-,21+,26+,27+,28-,29+/m0/s1
• InChIKey: JDAKLESVQQOJNX-BWTYYNHLSA-N
• XLogP: 6.08
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.65
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The IUPAC name of 2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone (CID 145065398) is 2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone.

What is the SMILES notation for 2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The canonical SMILES for 2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is C[C@@]1(O)CC[C@]2(C)[C@H]3CC[C@]4(C)[C@@H](C(=O)Cn5nnc6c(F)cc(F)cc65)CC[C@H]4[C@@H]3CC[C@]2(C)C1.

What is the InChIKey of 2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

The InChIKey is JDAKLESVQQOJNX-BWTYYNHLSA-N. The full InChI is InChI=1S/C29H39F2N3O2/c1-26-9-7-18-19-5-6-21(24(35)15-34-23-14-17(30)13-22(31)25(23)32-33-34)28(19,3)10-8-20(18)29(26,4)12-11-27(2,36)16-26/h13-14,18-21,36H,5-12,15-16H2,1-4H3/t18-,19-,20-,21+,26+,27+,28-,29+/m0/s1.

What are the key properties of 2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone?

2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone has a molecular weight of 499.65 g/mol, XLogP of 6.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-difluorobenzotriazol-1-yl)-1-[(3R,5R,8S,9S,10R,13S,14S,17S)-3-hydroxy-3,5,10,13-tetramethyl-2,4,6,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone is sourced from PubChem (CID 145065398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).