5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

C34H50N2O4 — CID 24988435

About 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one

5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (PubChem CID 24988435) has the molecular formula C34H50N2O4 and a molecular weight of 550.78 g/mol. Its IUPAC name is 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

Molecular Properties

• Compound Name: 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• PubChem CID: 24988435
• Molecular Formula: C34H50N2O4
• Molecular Weight: 550.78 g/mol
• Exact Mass: 550.38
• IUPAC Name: 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
• SMILES: C[C@]12CC/C(=N\OCCCCCN3CCCCC3)C=C1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O
• InChI: InChI=1S/C34H50N2O4/c1-32-16-13-27(35-40-22-8-4-7-21-36-19-5-3-6-20-36)23-26(32)10-11-30-29(32)14-17-33(2)28(15-18-34(30,33)38)25-9-12-31(37)39-24-25/h9,12,23-24,28-30,38H,3-8,10-11,13-22H2,1-2H3/b35-27+/t28-,29?,30?,32+,33-,34+/m1/s1
• InChIKey: KFPHNRPLAWILBX-TUSQODHVSA-N
• XLogP: 6.83
• TPSA: 75.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.78
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

The IUPAC name of 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one (CID 24988435) is 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one.

What is the SMILES notation for 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

The canonical SMILES for 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is C[C@]12CC/C(=N\OCCCCCN3CCCCC3)C=C1CCC1C2CC[C@]2(C)[C@@H](c3ccc(=O)oc3)CC[C@]12O.

What is the InChIKey of 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

The InChIKey is KFPHNRPLAWILBX-TUSQODHVSA-N. The full InChI is InChI=1S/C34H50N2O4/c1-32-16-13-27(35-40-22-8-4-7-21-36-19-5-3-6-20-36)23-26(32)10-11-30-29(32)14-17-33(2)28(15-18-34(30,33)38)25-9-12-31(37)39-24-25/h9,12,23-24,28-30,38H,3-8,10-11,13-22H2,1-2H3/b35-27+/t28-,29?,30?,32+,33-,34+/m1/s1.

What are the key properties of 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one?

5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one has a molecular weight of 550.78 g/mol, XLogP of 6.83, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3E,10R,13R,14S,17R)-14-hydroxy-10,13-dimethyl-3-(5-piperidin-1-ylpentoxyimino)-2,6,7,8,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one is sourced from PubChem (CID 24988435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).