[(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate

C26H38N2O4 — CID 56650922

IUPAC[(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESC=C1CC2C(CC[C@]3(C)C(=O)CCC23)[C@@]2(COC(C)=O)CC/C(=N\OC3CCNC3)CC12
InChIInChI=1S/C26H38N2O4/c1-16-12-20-21-4-5-24(30)25(21,3)9-7-22(20)26(15-31-17(2)29)10-6-18(13-23(16)26)28-32-19-8-11-27-14-19/h19-23,27H,1,4-15H2,2-3H3/b28-18+/t19?,20?,21?,22?,23?,25-,26-/m0/s1
InChIKeyXKNXUXZGZKLAQV-BTYMMUSQSA-N
MW442.60 g/mol
LogP4.04
Rot. Bonds4

About [(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate

[(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate (PubChem CID 56650922) has the molecular formula C26H38N2O4 and a molecular weight of 442.60 g/mol. Its IUPAC name is [(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate.

Molecular Properties

Compound Name[(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
PubChem CID56650922
Molecular FormulaC26H38N2O4
Molecular Weight442.60 g/mol
Exact Mass442.28
IUPAC Name[(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate
SMILESC=C1CC2C(CC[C@]3(C)C(=O)CCC23)[C@@]2(COC(C)=O)CC/C(=N\OC3CCNC3)CC12
InChIInChI=1S/C26H38N2O4/c1-16-12-20-21-4-5-24(30)25(21,3)9-7-22(20)26(15-31-17(2)29)10-6-18(13-23(16)26)28-32-19-8-11-27-14-19/h19-23,27H,1,4-15H2,2-3H3/b28-18+/t19?,20?,21?,22?,23?,25-,26-/m0/s1
InChIKeyXKNXUXZGZKLAQV-BTYMMUSQSA-N
XLogP4.04
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.60
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate with MolForge

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Related Compounds

(3E,8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 87653982
(8R,9S,10R,13S,14S)-10,13-dimethyl-6-methylidene-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128932
(3E,5S,8R,9S,10R,13S,14S)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione;hydrochloride
CID 24951330
(3E,10R,13S)-10-(hydroxymethyl)-13-methyl-3-pyrrolidin-3-yloxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one
CID 56650242
(3E,5S,6S,8R,9S,10R,13S,14S)-6-hydroxy-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 24948930
(6S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide;hydrochloride
CID 140542557
(3E,5R,6S,8R,9S,10R,13S,14S)-10,13-dimethyl-17-oxo-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthrene-6-carboxamide;hydrochloride
CID 46906373
(3E,5R,6E,8R,9S,10R,13S,14S)-5-hydroxy-6-hydroxyimino-10,13-dimethyl-3-[(3S)-pyrrolidin-3-yl]oxyimino-2,4,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 87653365
(3E,6S,8R,9S,10R,13S,14S)-6-(hydroxymethyl)-10,13-dimethyl-3-[(3R)-pyrrolidin-3-yl]oxyimino-2,4,5,6,7,8,9,11,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-17-one;hydrochloride
CID 87654032
(8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-3-[(3R)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one;hydrochloride
CID 87654750
(8R,9S,10S,13S,14S)-10,13-dimethyl-7-methylidene-3-[(3S)-pyrrolidin-3-yl]oxyimino-1,2,4,5,6,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 173128805
(E)-but-2-enedioic acid;(1S,2R,5E,11R,12S,16S)-2,16-dimethyl-5-[(3R)-pyrrolidin-3-yl]oxyimino-8-oxatetracyclo[9.7.0.02,7.012,16]octadecane-9,15-dione
CID 87200780

Frequently Asked Questions

What is the IUPAC name of [(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The IUPAC name of [(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate (CID 56650922) is [(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate.
What is the SMILES notation for [(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The canonical SMILES for [(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate is C=C1CC2C(CC[C@]3(C)C(=O)CCC23)[C@@]2(COC(C)=O)CC/C(=N\OC3CCNC3)CC12.
What is the InChIKey of [(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
The InChIKey is XKNXUXZGZKLAQV-BTYMMUSQSA-N. The full InChI is InChI=1S/C26H38N2O4/c1-16-12-20-21-4-5-24(30)25(21,3)9-7-22(20)26(15-31-17(2)29)10-6-18(13-23(16)26)28-32-19-8-11-27-14-19/h19-23,27H,1,4-15H2,2-3H3/b28-18+/t19?,20?,21?,22?,23?,25-,26-/m0/s1.
What are the key properties of [(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate?
[(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate has a molecular weight of 442.60 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3E,10S,13S)-13-methyl-6-methylidene-17-oxo-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-10-yl]methyl acetate is sourced from PubChem (CID 56650922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).