[2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

C30H34ClF2NO6 — CID 123889484

IUPAC[2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1C(CN(O)c2ccc(Cl)cc2)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
InChIInChI=1S/C30H34ClF2NO6/c1-16(35)40-15-25(37)27-17(14-34(39)19-6-4-18(31)5-7-19)10-21-22-12-24(32)23-11-20(36)8-9-29(23,3)30(22,33)26(38)13-28(21,27)2/h4-9,11,17,21-22,24,26-27,38-39H,10,12-15H2,1-3H3
InChIKeyWSAVOSIGBIRRJV-UHFFFAOYSA-N
MW578.05 g/mol
LogP4.83
Rot. Bonds6

About [2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate

[2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (PubChem CID 123889484) has the molecular formula C30H34ClF2NO6 and a molecular weight of 578.05 g/mol. Its IUPAC name is [2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.

Molecular Properties

Compound Name[2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
PubChem CID123889484
Molecular FormulaC30H34ClF2NO6
Molecular Weight578.05 g/mol
Exact Mass577.20
IUPAC Name[2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate
SMILESCC(=O)OCC(=O)C1C(CN(O)c2ccc(Cl)cc2)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
InChIInChI=1S/C30H34ClF2NO6/c1-16(35)40-15-25(37)27-17(14-34(39)19-6-4-18(31)5-7-19)10-21-22-12-24(32)23-11-20(36)8-9-29(23,3)30(22,33)26(38)13-28(21,27)2/h4-9,11,17,21-22,24,26-27,38-39H,10,12-15H2,1-3H3
InChIKeyWSAVOSIGBIRRJV-UHFFFAOYSA-N
XLogP4.83
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.05
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate with MolForge

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Related Compounds

[2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] methylsulfanylformate
CID 123404954
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] cyclopentanecarboxylate
CID 134503826
S-prop-2-ynyl (6S,8S,9R,10S,11S,13S,16R,17S)-16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 129233450
(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-16-[(N-hydroxyanilino)methyl]-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 129233411
(6S,8S,9R,10S,11S,13S,14S,16R,17S)-16-[(3-bromo-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 129233216
16-[(4-chloro-N-hydroxyanilino)methyl]-9-fluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 123539108
[2-(6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl)-2-oxoethyl] acetate
CID 77474008
(6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-16-[[(4-fluorophenyl)methyl-hydroxyamino]methyl]-11-hydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 129233392
(6R,8S,9R,10S,11R,13S,14S,16S,17S)-6,9-difluoro-11-hydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-3-one
CID 99565309
[2-[(6S,8S,9R,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] pentanoate;tungsten
CID 87673360
[2-[(6S,8S,10S,11S,13S,14S,16R,17S)-6,9-difluoro-11-hydroxy-10,13,16-trimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] hexanoate
CID 6454234
S-(fluoromethyl) (6S,8S,9R,10S,11S,13S,16R,17S)-6,9-difluoro-11-hydroxy-16-[[hydroxy-[(5-methylthiophen-2-yl)methyl]amino]methyl]-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthrene-17-carbothioate
CID 129233203

Frequently Asked Questions

What is the IUPAC name of [2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The IUPAC name of [2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate (CID 123889484) is [2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate.
What is the SMILES notation for [2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The canonical SMILES for [2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is CC(=O)OCC(=O)C1C(CN(O)c2ccc(Cl)cc2)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C.
What is the InChIKey of [2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
The InChIKey is WSAVOSIGBIRRJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF2NO6/c1-16(35)40-15-25(37)27-17(14-34(39)19-6-4-18(31)5-7-19)10-21-22-12-24(32)23-11-20(36)8-9-29(23,3)30(22,33)26(38)13-28(21,27)2/h4-9,11,17,21-22,24,26-27,38-39H,10,12-15H2,1-3H3.
What are the key properties of [2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate?
[2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate has a molecular weight of 578.05 g/mol, XLogP of 4.83, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[16-[(4-chloro-N-hydroxyanilino)methyl]-6,9-difluoro-11-hydroxy-10,13-dimethyl-3-oxo-7,8,11,12,14,15,16,17-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] acetate is sourced from PubChem (CID 123889484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).