2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid

C21H32N2O3 — CID 124897208

IUPAC2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)/C(=N\NC(=O)C(=O)O)CC[C@@H]12
InChIInChI=1S/C21H32N2O3/c1-20-11-4-3-5-13(20)6-7-14-15-8-9-17(22-23-18(24)19(25)26)21(15,2)12-10-16(14)20/h13-16H,3-12H2,1-2H3,(H,23,24)(H,25,26)/b22-17-/t13-,14+,15+,16-,20+,21+/m1/s1
InChIKeyCTISYMLRZAHCNS-PMWSUCSQSA-N
MW360.50 g/mol
LogP3.98
Rot. Bonds1

About 2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid

2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid (PubChem CID 124897208) has the molecular formula C21H32N2O3 and a molecular weight of 360.50 g/mol. Its IUPAC name is 2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid.

Molecular Properties

Compound Name2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid
PubChem CID124897208
Molecular FormulaC21H32N2O3
Molecular Weight360.50 g/mol
Exact Mass360.24
IUPAC Name2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid
SMILESC[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)/C(=N\NC(=O)C(=O)O)CC[C@@H]12
InChIInChI=1S/C21H32N2O3/c1-20-11-4-3-5-13(20)6-7-14-15-8-9-17(22-23-18(24)19(25)26)21(15,2)12-10-16(14)20/h13-16H,3-12H2,1-2H3,(H,23,24)(H,25,26)/b22-17-/t13-,14+,15+,16-,20+,21+/m1/s1
InChIKeyCTISYMLRZAHCNS-PMWSUCSQSA-N
XLogP3.98
TPSA78.76 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.50
LogP ≤ 53.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid with MolForge

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Related Compounds

[(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)amino]thiourea
CID 71834069
(NE)-N-[(5R,10S,13S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 163355755
(NE)-N-[(5S,8S,9S,10R,13R,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 6339923
(Z)-[(5R,8S,9R,10R,13S,14R)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazine
CID 125028783
(5R,8S,9R,10S,13S,14S)-N-cyclohexyl-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-imine
CID 124906078
N-[[(8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]-4-methylbenzenesulfonamide
CID 140980277
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-one
CID 7060918
[(E)-[(3R,5S,8S,9S,10S,13S,14R)-3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]amino]urea
CID 172972320
[(3-hydroxy-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)amino]urea
CID 3733301
(5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-methylidene-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthrene
CID 173324612
[(3S,5S,8R,9R,10S,13S,14S,17E)-17-(acetylhydrazinylidene)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] acetate
CID 7088488
(4E)-4-(10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene)butanoic acid;ethane
CID 142425451

Frequently Asked Questions

What is the IUPAC name of 2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid?
The IUPAC name of 2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid (CID 124897208) is 2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid.
What is the SMILES notation for 2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid?
The canonical SMILES for 2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid is C[C@]12CCCC[C@@H]1CC[C@@H]1[C@H]2CC[C@]2(C)/C(=N\NC(=O)C(=O)O)CC[C@@H]12.
What is the InChIKey of 2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid?
The InChIKey is CTISYMLRZAHCNS-PMWSUCSQSA-N. The full InChI is InChI=1S/C21H32N2O3/c1-20-11-4-3-5-13(20)6-7-14-15-8-9-17(22-23-18(24)19(25)26)21(15,2)12-10-16(14)20/h13-16H,3-12H2,1-2H3,(H,23,24)(H,25,26)/b22-17-/t13-,14+,15+,16-,20+,21+/m1/s1.
What are the key properties of 2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid?
2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid has a molecular weight of 360.50 g/mol, XLogP of 3.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2Z)-2-[(5R,8R,9R,10S,13S,14S)-10,13-dimethyl-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-17-ylidene]hydrazinyl]-2-oxoacetic acid is sourced from PubChem (CID 124897208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).