1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone

C28H39N3O2 — CID 123964872

About 1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone

1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone (PubChem CID 123964872) has the molecular formula C28H39N3O2 and a molecular weight of 449.64 g/mol. Its IUPAC name is 1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone.

Molecular Properties

• Compound Name: 1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone
• PubChem CID: 123964872
• Molecular Formula: C28H39N3O2
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.30
• IUPAC Name: 1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone
• SMILES: CCC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4ncc5ncccc54)CCC32)C1
• InChI: InChI=1S/C28H39N3O2/c1-3-28(33)13-11-19-18(15-28)6-7-21-20(19)10-12-27(2)22(21)8-9-23(27)26(32)17-31-25-5-4-14-29-24(25)16-30-31/h4-5,14,16,18-23,33H,3,6-13,15,17H2,1-2H3
• InChIKey: WEUIEQWQOWLXNP-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 68.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone?

The IUPAC name of 1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone (CID 123964872) is 1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone.

What is the SMILES notation for 1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone?

The canonical SMILES for 1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone is CCC1(O)CCC2C(CCC3C2CCC2(C)C(C(=O)Cn4ncc5ncccc54)CCC32)C1.

What is the InChIKey of 1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone?

The InChIKey is WEUIEQWQOWLXNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O2/c1-3-28(33)13-11-19-18(15-28)6-7-21-20(19)10-12-27(2)22(21)8-9-23(27)26(32)17-31-25-5-4-14-29-24(25)16-30-31/h4-5,14,16,18-23,33H,3,6-13,15,17H2,1-2H3.

What are the key properties of 1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone?

1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone has a molecular weight of 449.64 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-ethyl-3-hydroxy-13-methyl-2,4,5,6,7,8,9,10,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-pyrazolo[4,5-b]pyridin-1-ylethanone is sourced from PubChem (CID 123964872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).