(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one

C33H49N3O2 — CID 169312697

About (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one (PubChem CID 169312697) has the molecular formula C33H49N3O2 and a molecular weight of 519.77 g/mol. Its IUPAC name is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one.

Molecular Properties

• Compound Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one
• PubChem CID: 169312697
• Molecular Formula: C33H49N3O2
• Molecular Weight: 519.77 g/mol
• Exact Mass: 519.38
• IUPAC Name: (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one
• SMILES: C[C@H](CCC(=O)N1CCN(c2cccnc2)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
• InChI: InChI=1S/C33H49N3O2/c1-23(6-11-31(38)36-19-17-35(18-20-36)25-5-4-16-34-22-25)28-9-10-29-27-8-7-24-21-26(37)12-14-32(24,2)30(27)13-15-33(28,29)3/h4-5,7,16,22-23,26-30,37H,6,8-15,17-21H2,1-3H3/t23-,26+,27+,28-,29+,30+,32+,33-/m1/s1
• InChIKey: FYWJALJKZHBWQH-ZWWVIQJBSA-N
• XLogP: 6.09
• TPSA: 56.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.77
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one?

The IUPAC name of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one (CID 169312697) is (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one.

What is the SMILES notation for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one?

The canonical SMILES for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one is C[C@H](CCC(=O)N1CCN(c2cccnc2)CC1)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C.

What is the InChIKey of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one?

The InChIKey is FYWJALJKZHBWQH-ZWWVIQJBSA-N. The full InChI is InChI=1S/C33H49N3O2/c1-23(6-11-31(38)36-19-17-35(18-20-36)25-5-4-16-34-22-25)28-9-10-29-27-8-7-24-21-26(37)12-14-32(24,2)30(27)13-15-33(28,29)3/h4-5,7,16,22-23,26-30,37H,6,8-15,17-21H2,1-3H3/t23-,26+,27+,28-,29+,30+,32+,33-/m1/s1.

What are the key properties of (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one?

(4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one has a molecular weight of 519.77 g/mol, XLogP of 6.09, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-4-[(3S,8S,9S,10R,13R,14S,17R)-3-hydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-1-(4-pyridin-3-ylpiperazin-1-yl)pentan-1-one is sourced from PubChem (CID 169312697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).