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

C21H31NO4 — CID 177124202

IUPAC2-[(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
SMILESC[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/OCC(=O)O)CC[C@@H]12
InChIInChI=1S/C21H31NO4/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(22-26-12-19(24)25)21(16,2)10-8-17(15)20/h13,15-17H,3-12H2,1-2H3,(H,24,25)/b22-18+/t13-,15-,16-,17-,20-,21-/m0/s1
InChIKeyAPIAVAKALWCLNS-WWEIAIRVSA-N
MW361.48 g/mol
LogP4.06
Rot. Bonds3

About 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

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 (PubChem CID 177124202) has the molecular formula C21H31NO4 and a molecular weight of 361.48 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID177124202
Molecular FormulaC21H31NO4
Molecular Weight361.48 g/mol
Exact Mass361.23
IUPAC Name2-[(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
SMILESC[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/OCC(=O)O)CC[C@@H]12
InChIInChI=1S/C21H31NO4/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(22-26-12-19(24)25)21(16,2)10-8-17(15)20/h13,15-17H,3-12H2,1-2H3,(H,24,25)/b22-18+/t13-,15-,16-,17-,20-,21-/m0/s1
InChIKeyAPIAVAKALWCLNS-WWEIAIRVSA-N
XLogP4.06
TPSA75.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.48
LogP ≤ 54.06
H-Bond Donors ≤ 51
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'}

Analyze 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 with MolForge

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Related Compounds

(5S,8R,9S,10S,13S,14S)-17-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 154341751
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 71309683
10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione
CID 443
(8R,9S,10S,13S,14S)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-3,17-dione;hydrate
CID 140970819
2-[(Z)-[(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]oxy-N-[2-(7-methoxy-2-oxochromen-4-yl)ethyl]acetamide
CID 155268063
(5S,8R,9S,10S,13S,14S,17S)-17-hydroxy-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one;propanoic acid
CID 68520200
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
(5R,8R,9S,10S,13S,14S,17S)-10,13-dimethyl-3-oxo-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-17-carboxylic acid
CID 70585837
(5S,8R,9S,10S,13S,14S,17Z)-10,13-dimethyl-17-[5-[2-methylidene-7-(4-methylpiperazin-1-yl)chromen-4-yl]-2-oxopentoxy]imino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 172984383
(5R,8R,9S,10S,13S,14S,17Z)-17-(isocyanomethylidene)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-one
CID 140688075
(NZ)-N-[(3Z,5S,8R,9S,10S,13S,14S)-3-hydroxyimino-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-ylidene]hydroxylamine
CID 99569058
(5S,8R,9S,10S,13S,14S,17R)-17-hydroxy-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3,16-dione
CID 15850902

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@]12CCC(=O)C[C@@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)/C(=N/OCC(=O)O)CC[C@@H]12.
What is the InChIKey of 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?
The InChIKey is APIAVAKALWCLNS-WWEIAIRVSA-N. The full InChI is InChI=1S/C21H31NO4/c1-20-9-7-14(23)11-13(20)3-4-15-16-5-6-18(22-26-12-19(24)25)21(16,2)10-8-17(15)20/h13,15-17H,3-12H2,1-2H3,(H,24,25)/b22-18+/t13-,15-,16-,17-,20-,21-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 361.48 g/mol, XLogP of 4.06, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 177124202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).