(5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

C27H42FN2O2+ — CID 140621046

IUPAC(5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC=C1CC2C3C[C@@H](F)C(=O)[C@@]3(C)CCC2[C@@]2(C)CCC(=NOCC[NH+]3CCCCC3)C[C@H]12
InChIInChI=1S/C27H41FN2O2/c1-18-15-20-21(8-10-27(3)23(20)17-24(28)25(27)31)26(2)9-7-19(16-22(18)26)29-32-14-13-30-11-5-4-6-12-30/h20-24H,1,4-17H2,2-3H3/p+1/t20?,21?,22-,23?,24-,26-,27+/m1/s1
InChIKeyUNNGZEYDEGXUPN-OCCWLELISA-O
MW445.64 g/mol
LogP4.15
Rot. Bonds4

About (5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one

(5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (PubChem CID 140621046) has the molecular formula C27H42FN2O2+ and a molecular weight of 445.64 g/mol. Its IUPAC name is (5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.

Molecular Properties

Compound Name(5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
PubChem CID140621046
Molecular FormulaC27H42FN2O2+
Molecular Weight445.64 g/mol
Exact Mass445.32
IUPAC Name(5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
SMILESC=C1CC2C3C[C@@H](F)C(=O)[C@@]3(C)CCC2[C@@]2(C)CCC(=NOCC[NH+]3CCCCC3)C[C@H]12
InChIInChI=1S/C27H41FN2O2/c1-18-15-20-21(8-10-27(3)23(20)17-24(28)25(27)31)26(2)9-7-19(16-22(18)26)29-32-14-13-30-11-5-4-6-12-30/h20-24H,1,4-17H2,2-3H3/p+1/t20?,21?,22-,23?,24-,26-,27+/m1/s1
InChIKeyUNNGZEYDEGXUPN-OCCWLELISA-O
XLogP4.15
TPSA43.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.64
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one with MolForge

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Related Compounds

(3E,10R,13S)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 56654683
(3Z)-16-fluoro-10,13-dimethyl-3-pyrrolidin-3-yloxyimino-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 87120615
(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
(3Z,8R,9S,10R,13S,14S)-3-(2-aminocyclopentyl)oxyimino-10,13-dimethyl-6-methylidene-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one
CID 24783343
(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,5R,8R,9S,10R,13S,14S,17S)-3-(2-aminoethoxyimino)-17-hydroxy-10,13-dimethyl-2,4,5,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
CID 11035839
2-[2-[(E)-[(5S,8R,9S,10R,13S,14S)-10,13-dimethyl-6,17-dioxo-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-3-ylidene]amino]oxyethyl]guanidine
CID 24951175
(3Z,5S,8R,9S,10R,13S,14S)-3-(4-aminobutoxyimino)-10,13-dimethyl-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-6,17-dione
CID 44578007
(2E)-2-[(10R,13S)-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]acetonitrile
CID 87709806
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

Frequently Asked Questions

What is the IUPAC name of (5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The IUPAC name of (5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one (CID 140621046) is (5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one.
What is the SMILES notation for (5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The canonical SMILES for (5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is C=C1CC2C3C[C@@H](F)C(=O)[C@@]3(C)CCC2[C@@]2(C)CCC(=NOCC[NH+]3CCCCC3)C[C@H]12.
What is the InChIKey of (5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
The InChIKey is UNNGZEYDEGXUPN-OCCWLELISA-O. The full InChI is InChI=1S/C27H41FN2O2/c1-18-15-20-21(8-10-27(3)23(20)17-24(28)25(27)31)26(2)9-7-19(16-22(18)26)29-32-14-13-30-11-5-4-6-12-30/h20-24H,1,4-17H2,2-3H3/p+1/t20?,21?,22-,23?,24-,26-,27+/m1/s1.
What are the key properties of (5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one?
(5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one has a molecular weight of 445.64 g/mol, XLogP of 4.15, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,10R,13S,16R)-16-fluoro-10,13-dimethyl-6-methylidene-3-(2-piperidin-1-ium-1-ylethoxyimino)-1,2,4,5,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 140621046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).