[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

C26H33NO3 — CID 59576731

About [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate

[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (PubChem CID 59576731) has the molecular formula C26H33NO3 and a molecular weight of 407.55 g/mol. Its IUPAC name is [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

Molecular Properties

• Compound Name: [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
• PubChem CID: 59576731
• Molecular Formula: C26H33NO3
• Molecular Weight: 407.55 g/mol
• Exact Mass: 407.25
• IUPAC Name: [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate
• SMILES: C[C@]12CCC(OC(=O)c3ccccc3)CC1=CCC1C2CC[C@]2(C)/C(=N/O)CCC12
• InChI: InChI=1S/C26H33NO3/c1-25-14-12-19(30-24(28)17-6-4-3-5-7-17)16-18(25)8-9-20-21-10-11-23(27-29)26(21,2)15-13-22(20)25/h3-8,19-22,29H,9-16H2,1-2H3/b27-23+/t19?,20?,21?,22?,25-,26-/m0/s1
• InChIKey: JRUNDMAMFQWSCY-SVUAFJAJSA-N
• XLogP: 6.01
• TPSA: 58.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	407.55
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The IUPAC name of [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate (CID 59576731) is [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate.

What is the SMILES notation for [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The canonical SMILES for [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is C[C@]12CCC(OC(=O)c3ccccc3)CC1=CCC1C2CC[C@]2(C)/C(=N/O)CCC12.

What is the InChIKey of [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

The InChIKey is JRUNDMAMFQWSCY-SVUAFJAJSA-N. The full InChI is InChI=1S/C26H33NO3/c1-25-14-12-19(30-24(28)17-6-4-3-5-7-17)16-18(25)8-9-20-21-10-11-23(27-29)26(21,2)15-13-22(20)25/h3-8,19-22,29H,9-16H2,1-2H3/b27-23+/t19?,20?,21?,22?,25-,26-/m0/s1.

What are the key properties of [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate?

[(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate has a molecular weight of 407.55 g/mol, XLogP of 6.01, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(10R,13S,17E)-17-hydroxyimino-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-yl] benzoate is sourced from PubChem (CID 59576731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).