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

C23H37N3O3 — CID 46906275

IUPACN-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC/C(=N\OCCN)C[C@H]12
InChIInChI=1S/C23H37N3O3/c1-14(27)25-20-13-16-17-4-5-21(28)23(17,3)9-7-18(16)22(2)8-6-15(12-19(20)22)26-29-11-10-24/h16-20H,4-13,24H2,1-3H3,(H,25,27)/b26-15+/t16-,17-,18-,19+,20-,22+,23-/m0/s1
InChIKeyUVYKKRKOAHNTCH-ZPRCCHQFSA-N
MW403.57 g/mol
LogP3.04
Rot. Bonds4

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

N-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide (PubChem CID 46906275) has the molecular formula C23H37N3O3 and a molecular weight of 403.57 g/mol. Its IUPAC name is N-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide.

Molecular Properties

Compound NameN-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide
PubChem CID46906275
Molecular FormulaC23H37N3O3
Molecular Weight403.57 g/mol
Exact Mass403.28
IUPAC NameN-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide
SMILESCC(=O)N[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC/C(=N\OCCN)C[C@H]12
InChIInChI=1S/C23H37N3O3/c1-14(27)25-20-13-16-17-4-5-21(28)23(17,3)9-7-18(16)22(2)8-6-15(12-19(20)22)26-29-11-10-24/h16-20H,4-13,24H2,1-3H3,(H,25,27)/b26-15+/t16-,17-,18-,19+,20-,22+,23-/m0/s1
InChIKeyUVYKKRKOAHNTCH-ZPRCCHQFSA-N
XLogP3.04
TPSA93.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.57
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

methyl (6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate
CID 87709606
methyl (8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxylate
CID 173142135
(3Z,6R,8R,9S,10S,13S,14S)-3-(2-aminoethoxyimino)-6-(2-hydroxyethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87725365
(3Z,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-6-ethynyl-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87726353
(8R,9R,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 91424631
(5S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 71717200
[(6R,10R,13S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl] nitrate;(E)-but-2-enedioic acid
CID 87709951
(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
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[3-(methylamino)propoxyimino]-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide;hydrochloride
CID 87709565
methyl (2E)-2-[(3E,5R,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-6-ylidene]acetate;hydrochloride
CID 46906586
(6S,7S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709852
(3Z,6S,7S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-7-hydroxy-6-(hydroxymethyl)-10,13-dimethyl-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 87709851

Frequently Asked Questions

What is the IUPAC name of N-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide?
The IUPAC name of N-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide (CID 46906275) is N-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide.
What is the SMILES notation for N-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide?
The canonical SMILES for N-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide is CC(=O)N[C@H]1C[C@@H]2[C@H](CC[C@]3(C)C(=O)CC[C@@H]23)[C@@]2(C)CC/C(=N\OCCN)C[C@H]12.
What is the InChIKey of N-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide?
The InChIKey is UVYKKRKOAHNTCH-ZPRCCHQFSA-N. The full InChI is InChI=1S/C23H37N3O3/c1-14(27)25-20-13-16-17-4-5-21(28)23(17,3)9-7-18(16)22(2)8-6-15(12-19(20)22)26-29-11-10-24/h16-20H,4-13,24H2,1-3H3,(H,25,27)/b26-15+/t16-,17-,18-,19+,20-,22+,23-/m0/s1.
What are the key properties of N-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide?
N-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide has a molecular weight of 403.57 g/mol, XLogP of 3.04, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3E,5S,6S,8R,9S,10R,13S,14S)-3-(2-aminoethoxyimino)-10,13-dimethyl-17-oxo-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-6-yl]acetamide is sourced from PubChem (CID 46906275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).