(6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol

C24H38F2N2O3 — CID 138509868

IUPAC(6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol
SMILESCO/N=C1\C=C2C(CCC3(C)C2CCC3C(C)NCC(F)F)C2(C)CC(O)C(O)CC12
InChIInChI=1S/C24H38F2N2O3/c1-13(27-12-22(25)26)15-5-6-16-14-9-19(28-31-4)18-10-20(29)21(30)11-24(18,3)17(14)7-8-23(15,16)2/h9,13,15-18,20-22,27,29-30H,5-8,10-12H2,1-4H3/b28-19+
InChIKeyHAWVWZSEXZMMIK-TURZUDJPSA-N
MW440.58 g/mol
LogP3.75
Rot. Bonds5

About (6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol

(6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol (PubChem CID 138509868) has the molecular formula C24H38F2N2O3 and a molecular weight of 440.58 g/mol. Its IUPAC name is (6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol.

Molecular Properties

Compound Name(6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol
PubChem CID138509868
Molecular FormulaC24H38F2N2O3
Molecular Weight440.58 g/mol
Exact Mass440.29
IUPAC Name(6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol
SMILESCO/N=C1\C=C2C(CCC3(C)C2CCC3C(C)NCC(F)F)C2(C)CC(O)C(O)CC12
InChIInChI=1S/C24H38F2N2O3/c1-13(27-12-22(25)26)15-5-6-16-14-9-19(28-31-4)18-10-20(29)21(30)11-24(18,3)17(14)7-8-23(15,16)2/h9,13,15-18,20-22,27,29-30H,5-8,10-12H2,1-4H3/b28-19+
InChIKeyHAWVWZSEXZMMIK-TURZUDJPSA-N
XLogP3.75
TPSA74.08 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.58
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol with MolForge

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Related Compounds

(2S,3R,5R,6E,10R,13S,17S)-17-[(Z)-N-(2-methoxyethoxy)-C-methylcarbonimidoyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol
CID 144963240
6-methoxyimino-10,13-dimethyl-17-propan-2-yl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 123242026
1-[(2S,3R,5R,6E,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethanone
CID 172934416
1-(2,3-dihydroxy-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,16,17-decahydrocyclopenta[a]phenanthren-17-yl)ethanone
CID 123453665
N-(2,2-difluoroethyl)-N-[1-(2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl)ethyl]furan-2-carboxamide
CID 123380654
N-(2,2-dimethoxyethyl)-2-methyl-N-[1-[(2S,3R,5R,6E,10R,13R,14S,17S)-2,3,14-trihydroxy-6-methoxyimino-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]propanamide
CID 118529955
(2S,3R,5R,10R,13R,14S,17S)-6-methoxyimino-17-[N-methoxy-C-(morpholin-4-ylmethyl)carbonimidoyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthrene-2,3,14-triol
CID 157197070
(3S,5S,9R,10S,13R,14R,17R)-10,13-dimethyl-17-[(2S)-1-(methylamino)propan-2-yl]-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 46225817
(2R,3S,5S,9S,10S,13R,14S,17R)-17-acetyl-2,3-dihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 177392492
2,3,14-trihydroxy-17-[1-(2-methoxyethylamino)ethyl]-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
CID 123610596
(3S,5S,9R,10R,13R,14R,17R)-3-hydroxy-10,13-dimethyl-17-[(2R)-6-methyl-4-oxoheptan-2-yl]-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-6-one
CID 71615072
(3S,10S,13R)-17-[(2R)-1-hydroxypropan-2-yl]-10,13-dimethyl-2,3,4,5,6,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-ol
CID 169180151

Frequently Asked Questions

What is the IUPAC name of (6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol?
The IUPAC name of (6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol (CID 138509868) is (6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol.
What is the SMILES notation for (6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol?
The canonical SMILES for (6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol is CO/N=C1\C=C2C(CCC3(C)C2CCC3C(C)NCC(F)F)C2(C)CC(O)C(O)CC12.
What is the InChIKey of (6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol?
The InChIKey is HAWVWZSEXZMMIK-TURZUDJPSA-N. The full InChI is InChI=1S/C24H38F2N2O3/c1-13(27-12-22(25)26)15-5-6-16-14-9-19(28-31-4)18-10-20(29)21(30)11-24(18,3)17(14)7-8-23(15,16)2/h9,13,15-18,20-22,27,29-30H,5-8,10-12H2,1-4H3/b28-19+.
What are the key properties of (6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol?
(6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol has a molecular weight of 440.58 g/mol, XLogP of 3.75, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-17-[1-(2,2-difluoroethylamino)ethyl]-6-methoxyimino-10,13-dimethyl-1,2,3,4,5,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthrene-2,3-diol is sourced from PubChem (CID 138509868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).