2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid

C23H33NO7 — CID 138511252

About 2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid

2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid (PubChem CID 138511252) has the molecular formula C23H33NO7 and a molecular weight of 435.52 g/mol. Its IUPAC name is 2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid.

Molecular Properties

• Compound Name: 2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid
• PubChem CID: 138511252
• Molecular Formula: C23H33NO7
• Molecular Weight: 435.52 g/mol
• Exact Mass: 435.23
• IUPAC Name: 2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid
• SMILES: C/C(=N/OCC(=O)O)[C@H]1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C
• InChI: InChI=1S/C23H33NO7/c1-12(24-31-11-20(28)29)13-5-7-23(30)15-8-17(25)16-9-18(26)19(27)10-21(16,2)14(15)4-6-22(13,23)3/h8,13-14,16,18-19,26-27,30H,4-7,9-11H2,1-3H3,(H,28,29)/b24-12-/t13-,14?,16?,18?,19?,21?,22?,23-/m1/s1
• InChIKey: IJWZDRZFIHPLCO-CRCOMGHASA-N
• XLogP: 1.67
• TPSA: 136.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	435.52
LogP ≤ 5	1.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid?

The IUPAC name of 2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid (CID 138511252) is 2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid.

What is the SMILES notation for 2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid?

The canonical SMILES for 2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid is C/C(=N/OCC(=O)O)[C@H]1CC[C@@]2(O)C3=CC(=O)C4CC(O)C(O)CC4(C)C3CCC12C.

What is the InChIKey of 2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid?

The InChIKey is IJWZDRZFIHPLCO-CRCOMGHASA-N. The full InChI is InChI=1S/C23H33NO7/c1-12(24-31-11-20(28)29)13-5-7-23(30)15-8-17(25)16-9-18(26)19(27)10-21(16,2)14(15)4-6-22(13,23)3/h8,13-14,16,18-19,26-27,30H,4-7,9-11H2,1-3H3,(H,28,29)/b24-12-/t13-,14?,16?,18?,19?,21?,22?,23-/m1/s1.

What are the key properties of 2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid?

2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid has a molecular weight of 435.52 g/mol, XLogP of 1.67, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(Z)-1-[(14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethylideneamino]oxyacetic acid is sourced from PubChem (CID 138511252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).