2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

C21H31NO3 — CID 102329614

IUPAC2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
SMILESC[C@]12CC/C(=N/OCC(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
InChIInChI=1S/C21H31NO3/c1-20-9-3-4-17(20)16-6-5-14-12-15(22-25-13-19(23)24)7-11-21(14,2)18(16)8-10-20/h3,9,14,16-18H,4-8,10-13H2,1-2H3,(H,23,24)/b22-15-/t14-,16-,17-,18-,20-,21-/m0/s1
InChIKeyGMEDZDMWAGGEJL-FPKWIXTKSA-N
MW345.48 g/mol
LogP4.65
Rot. Bonds3

About 2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid

2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid (PubChem CID 102329614) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is 2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid.

Molecular Properties

Compound Name2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
PubChem CID102329614
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid
SMILESC[C@]12CC/C(=N/OCC(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12
InChIInChI=1S/C21H31NO3/c1-20-9-3-4-17(20)16-6-5-14-12-15(22-25-13-19(23)24)7-11-21(14,2)18(16)8-10-20/h3,9,14,16-18H,4-8,10-13H2,1-2H3,(H,23,24)/b22-15-/t14-,16-,17-,18-,20-,21-/m0/s1
InChIKeyGMEDZDMWAGGEJL-FPKWIXTKSA-N
XLogP4.65
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[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

Related Compounds

2-[(E)-[(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-3-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]amino]oxyacetic acid
CID 177124202
2-[(E)-[(5S,8R,9S,10S,13S,14S)-10,13,16-trimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide
CID 167165586
(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol;(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 174396751
3-[[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-3-oxopropanoic acid
CID 130339087
[(3R,5S,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
CID 70133658
(3Z,10S,13S,17R)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 51030676
(5S,10S,13R,17S)-17-ethyl-N-methoxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-imine
CID 91750578
[(3R,5R,8R,9S,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 122182437
3-(3-aminopropoxyimino)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-ol
CID 75600429
[(3R,5S,8S,9R,10S,13R,14S)-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] benzoate
CID 11896126
(NZ)-N-[(5S,8S,9S,10R,13R,14R)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]hydroxylamine
CID 125034504
(5S,8R,9S,10S,13R,14S)-13-ethyl-10-methyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-one
CID 141366706

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid?
The IUPAC name of 2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid (CID 102329614) is 2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid.
What is the SMILES notation for 2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid?
The canonical SMILES for 2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid is C[C@]12CC/C(=N/OCC(=O)O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)C=CC[C@@H]12.
What is the InChIKey of 2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid?
The InChIKey is GMEDZDMWAGGEJL-FPKWIXTKSA-N. The full InChI is InChI=1S/C21H31NO3/c1-20-9-3-4-17(20)16-6-5-14-12-15(22-25-13-19(23)24)7-11-21(14,2)18(16)8-10-20/h3,9,14,16-18H,4-8,10-13H2,1-2H3,(H,23,24)/b22-15-/t14-,16-,17-,18-,20-,21-/m0/s1.
What are the key properties of 2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid?
2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid has a molecular weight of 345.48 g/mol, XLogP of 4.65, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-[(5S,8R,9S,10S,13R,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyacetic acid is sourced from PubChem (CID 102329614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).