2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

C23H27NO4 — CID 177485979

IUPAC2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)O)CCC4=C3C=C[C@@]21CC
InChIInChI=1S/C23H27NO4/c1-3-22-11-9-18-17-8-6-16(24-28-14-21(25)26)13-15(17)5-7-19(18)20(22)10-12-23(22,27)4-2/h2,9,11,13,19-20,27H,3,5-8,10,12,14H2,1H3,(H,25,26)/b24-16+/t19-,20+,22+,23+/m1/s1
InChIKeyZEGXWDKMEOJOJQ-ATWXIHTPSA-N
MW381.47 g/mol
LogP3.61
Rot. Bonds4

About 2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid (PubChem CID 177485979) has the molecular formula C23H27NO4 and a molecular weight of 381.47 g/mol. Its IUPAC name is 2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
PubChem CID177485979
Molecular FormulaC23H27NO4
Molecular Weight381.47 g/mol
Exact Mass381.19
IUPAC Name2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
SMILESC#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)O)CCC4=C3C=C[C@@]21CC
InChIInChI=1S/C23H27NO4/c1-3-22-11-9-18-17-8-6-16(24-28-14-21(25)26)13-15(17)5-7-19(18)20(22)10-12-23(22,27)4-2/h2,9,11,13,19-20,27H,3,5-8,10,12,14H2,1H3,(H,25,26)/b24-16+/t19-,20+,22+,23+/m1/s1
InChIKeyZEGXWDKMEOJOJQ-ATWXIHTPSA-N
XLogP3.61
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.47
LogP ≤ 53.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid (CID 177485979) is 2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid is C#C[C@]1(O)CC[C@H]2[C@@H]3CCC4=C/C(=N/OCC(=O)O)CCC4=C3C=C[C@@]21CC.
What is the InChIKey of 2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid?
The InChIKey is ZEGXWDKMEOJOJQ-ATWXIHTPSA-N. The full InChI is InChI=1S/C23H27NO4/c1-3-22-11-9-18-17-8-6-16(24-28-14-21(25)26)13-15(17)5-7-19(18)20(22)10-12-23(22,27)4-2/h2,9,11,13,19-20,27H,3,5-8,10,12,14H2,1H3,(H,25,26)/b24-16+/t19-,20+,22+,23+/m1/s1.
What are the key properties of 2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid?
2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid has a molecular weight of 381.47 g/mol, XLogP of 3.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[(8S,13S,14S,17R)-13-ethyl-17-ethynyl-17-hydroxy-1,2,6,7,8,14,15,16-octahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid is sourced from PubChem (CID 177485979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).