(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-hydroxy-4-pyridazin-4-ylpiperidin-1-yl)pentan-1-one

C33H49N3O3 — CID 169312012

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-hydroxy-4-pyridazin-4-ylpiperidin-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-hydroxy-4-pyridazin-4-ylpiperidin-1-yl)pentan-1-one (PubChem CID 169312012) has the molecular formula C33H49N3O3 and a molecular weight of 535.77 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-hydroxy-4-pyridazin-4-ylpiperidin-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-hydroxy-4-pyridazin-4-ylpiperidin-1-yl)pentan-1-one
• PubChem CID: 169312012
• Molecular Formula: C33H49N3O3
• Molecular Weight: 535.77 g/mol
• Exact Mass: 535.38
• 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-hydroxy-4-pyridazin-4-ylpiperidin-1-yl)pentan-1-one
• SMILES: C[C@H](CCC(=O)N1CCC(O)(c2ccnnc2)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/C33H49N3O3/c1-22(4-9-30(38)36-18-15-33(39,16-19-36)24-12-17-34-35-21-24)27-7-8-28-26-6-5-23-20-25(37)10-13-31(23,2)29(26)11-14-32(27,28)3/h5,12,17,21-22,25-29,37,39H,4,6-11,13-16,18-20H2,1-3H3/t22-,25+,26+,27-,28+,29+,31+,32-/m1/s1
• InChIKey: VSXODUSQVQJIDE-NWKCFVCZSA-N
• XLogP: 5.64
• TPSA: 86.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.77
LogP ≤ 5	5.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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-hydroxy-4-pyridazin-4-ylpiperidin-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-hydroxy-4-pyridazin-4-ylpiperidin-1-yl)pentan-1-one (CID 169312012) 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-hydroxy-4-pyridazin-4-ylpiperidin-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-hydroxy-4-pyridazin-4-ylpiperidin-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-hydroxy-4-pyridazin-4-ylpiperidin-1-yl)pentan-1-one is C[C@H](CCC(=O)N1CCC(O)(c2ccnnc2)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-hydroxy-4-pyridazin-4-ylpiperidin-1-yl)pentan-1-one?

The InChIKey is VSXODUSQVQJIDE-NWKCFVCZSA-N. The full InChI is InChI=1S/C33H49N3O3/c1-22(4-9-30(38)36-18-15-33(39,16-19-36)24-12-17-34-35-21-24)27-7-8-28-26-6-5-23-20-25(37)10-13-31(23,2)29(26)11-14-32(27,28)3/h5,12,17,21-22,25-29,37,39H,4,6-11,13-16,18-20H2,1-3H3/t22-,25+,26+,27-,28+,29+,31+,32-/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-hydroxy-4-pyridazin-4-ylpiperidin-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-hydroxy-4-pyridazin-4-ylpiperidin-1-yl)pentan-1-one has a molecular weight of 535.77 g/mol, XLogP of 5.64, 5 rotatable bonds, 2 hydrogen bond donors, and 5 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-hydroxy-4-pyridazin-4-ylpiperidin-1-yl)pentan-1-one is sourced from PubChem (CID 169312012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).