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

C22H34N2O3 — CID 167165586

IUPAC2-[(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
SMILESCC1C[C@H]2[C@@H]3CC[C@H]4C/C(=N/OCC(N)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C22H34N2O3/c1-13-10-18-16-5-4-14-11-15(24-27-12-19(23)25)6-8-21(14,2)17(16)7-9-22(18,3)20(13)26/h13-14,16-18H,4-12H2,1-3H3,(H2,23,25)/b24-15+/t13?,14-,16+,17-,18-,21-,22-/m0/s1
InChIKeyKUPKQZVPHZODCX-WRWHJVKNSA-N
MW374.53 g/mol
LogP3.70
Rot. Bonds3

About 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

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 (PubChem CID 167165586) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID167165586
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name2-[(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
SMILESCC1C[C@H]2[C@@H]3CC[C@H]4C/C(=N/OCC(N)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O
InChIInChI=1S/C22H34N2O3/c1-13-10-18-16-5-4-14-11-15(24-27-12-19(23)25)6-8-21(14,2)17(16)7-9-22(18,3)20(13)26/h13-14,16-18H,4-12H2,1-3H3,(H2,23,25)/b24-15+/t13?,14-,16+,17-,18-,21-,22-/m0/s1
InChIKeyKUPKQZVPHZODCX-WRWHJVKNSA-N
XLogP3.70
TPSA81.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.70
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)-10,13,16-trimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide with MolForge

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Related Compounds

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
(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
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
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
(1S,2S,5Z,11R,12S,16S)-5-(2-aminoethoxyimino)-2,16-dimethyltetracyclo[9.7.0.02,7.012,16]octadecan-15-one;hydrochloride
CID 24878009
(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,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
(10S,13S)-3-[2-[5-(aminomethyl)-1,2-oxazol-3-yl]ethoxyimino]-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123989211
(2R)-1-[[(8S,9S,10S,13S,14S)-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxypropan-2-amine;(6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 86651488
(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
N-[(3E,5S,10S,13S)-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 172916707
(10S,13S)-10,13-dimethyl-3-[2-(2-methyl-1,3-oxazol-5-yl)ethoxyimino]-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 123146700

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC1C[C@H]2[C@@H]3CC[C@H]4C/C(=N/OCC(N)=O)CC[C@]4(C)[C@H]3CC[C@]2(C)C1=O.
What is the InChIKey of 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?
The InChIKey is KUPKQZVPHZODCX-WRWHJVKNSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-13-10-18-16-5-4-14-11-15(24-27-12-19(23)25)6-8-21(14,2)17(16)7-9-22(18,3)20(13)26/h13-14,16-18H,4-12H2,1-3H3,(H2,23,25)/b24-15+/t13?,14-,16+,17-,18-,21-,22-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 374.53 g/mol, XLogP of 3.70, 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)-10,13,16-trimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-ylidene]amino]oxyacetamide is sourced from PubChem (CID 167165586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).