[(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate

C21H32N2O4 — CID 172962005

IUPAC[(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate
SMILESC[C@]12CCC(OC(=O)CN)C[C@@H]1/C(=N/O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H32N2O4/c1-20-7-5-12(27-19(25)11-22)9-16(20)17(23-26)10-13-14-3-4-18(24)21(14,2)8-6-15(13)20/h12-16,26H,3-11,22H2,1-2H3/b23-17+/t12?,13-,14-,15-,16+,20+,21-/m0/s1
InChIKeyBQHYNMTZFSHLKL-LAZLSKODSA-N
MW376.50 g/mol
LogP2.91
Rot. Bonds2

About [(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate

[(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate (PubChem CID 172962005) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is [(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate.

Molecular Properties

Compound Name[(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate
PubChem CID172962005
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name[(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate
SMILESC[C@]12CCC(OC(=O)CN)C[C@@H]1/C(=N/O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
InChIInChI=1S/C21H32N2O4/c1-20-7-5-12(27-19(25)11-22)9-16(20)17(23-26)10-13-14-3-4-18(24)21(14,2)8-6-15(13)20/h12-16,26H,3-11,22H2,1-2H3/b23-17+/t12?,13-,14-,15-,16+,20+,21-/m0/s1
InChIKeyBQHYNMTZFSHLKL-LAZLSKODSA-N
XLogP2.91
TPSA101.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate with MolForge

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Related Compounds

(3S,6E,8R,9S,10R,13S,14S)-3-(5-aminopentyl)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;(E)-but-2-enedioic acid
CID 87725564
(6Z,8R,9R,10R,13S,14S)-3-(3-aminopropylamino)-6-hydroxyimino-10,13-dimethyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725902
[(8R,9R,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] N-(2-aminoethyl)carbamate
CID 69134082
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 3-amino-2-methylpropanoate;hydrochloride
CID 69133933
(6Z,8R,9R,10R,13S,14S)-3-(4-aminobutylamino)-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 87725963
(10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl) 3-aminopropanoate
CID 67042774
[(3R,5R,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 54295614
[(3R,5S,8S,9R,10S,13S,14R)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] propanoate
CID 124923351
[(3S,5S,8R,9S,10R,13S,14S)-10,13-dimethyl-6-nitroso-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] (3R)-3-aminobutanoate
CID 123522477
[(3S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] hydrogen sulfate
CID 101359898
(E)-but-2-enedioic acid;(3R,6Z,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-3-pyrrolidin-3-ylsulfanyl-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 86635558
[(3R,5S,8R,9S,10S,13S,14S)-10,13-dimethyl-17-oxo-1,2,3,4,5,6,7,8,9,11,12,14,15,16-tetradecahydrocyclopenta[a]phenanthren-3-yl] decanoate
CID 99569189

Frequently Asked Questions

What is the IUPAC name of [(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate?
The IUPAC name of [(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate (CID 172962005) is [(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate.
What is the SMILES notation for [(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate?
The canonical SMILES for [(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate is C[C@]12CCC(OC(=O)CN)C[C@@H]1/C(=N/O)C[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12.
What is the InChIKey of [(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate?
The InChIKey is BQHYNMTZFSHLKL-LAZLSKODSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-20-7-5-12(27-19(25)11-22)9-16(20)17(23-26)10-13-14-3-4-18(24)21(14,2)8-6-15(13)20/h12-16,26H,3-11,22H2,1-2H3/b23-17+/t12?,13-,14-,15-,16+,20+,21-/m0/s1.
What are the key properties of [(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate?
[(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate has a molecular weight of 376.50 g/mol, XLogP of 2.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(5S,6E,8R,9S,10R,13S,14S)-6-hydroxyimino-10,13-dimethyl-17-oxo-2,3,4,5,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] 2-aminoacetate is sourced from PubChem (CID 172962005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).