[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

C30H34ClF2NO6S — CID 123404954

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] methylsulfanylformate
SMILESCSC(=O)OCC(=O)C1C(CN(O)c2ccc(Cl)cc2)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
InChIInChI=1S/C30H34ClF2NO6S/c1-28-13-25(37)30(33)21(12-23(32)22-11-19(35)8-9-29(22,30)2)20(28)10-16(26(28)24(36)15-40-27(38)41-3)14-34(39)18-6-4-17(31)5-7-18/h4-9,11,16,20-21,23,25-26,37,39H,10,12-15H2,1-3H3
InChIKeyDMTYAYLYQUCYMB-UHFFFAOYSA-N
MW610.12 g/mol
LogP5.77
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] methylsulfanylformate

[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 (PubChem CID 123404954) has the molecular formula C30H34ClF2NO6S and a molecular weight of 610.12 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] methylsulfanylformate.

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] methylsulfanylformate
PubChem CID123404954
Molecular FormulaC30H34ClF2NO6S
Molecular Weight610.12 g/mol
Exact Mass609.18
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] methylsulfanylformate
SMILESCSC(=O)OCC(=O)C1C(CN(O)c2ccc(Cl)cc2)CC2C3CC(F)C4=CC(=O)C=CC4(C)C3(F)C(O)CC21C
InChIInChI=1S/C30H34ClF2NO6S/c1-28-13-25(37)30(33)21(12-23(32)22-11-19(35)8-9-29(22,30)2)20(28)10-16(26(28)24(36)15-40-27(38)41-3)14-34(39)18-6-4-17(31)5-7-18/h4-9,11,16,20-21,23,25-26,37,39H,10,12-15H2,1-3H3
InChIKeyDMTYAYLYQUCYMB-UHFFFAOYSA-N
XLogP5.77
TPSA104.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.12
LogP ≤ 55.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', '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] methylsulfanylformate 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] acetate
CID 123889484
[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
(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
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
(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-(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
[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

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] methylsulfanylformate?
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] methylsulfanylformate (CID 123404954) 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] methylsulfanylformate.
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] methylsulfanylformate?
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] methylsulfanylformate is CSC(=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] methylsulfanylformate?
The InChIKey is DMTYAYLYQUCYMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34ClF2NO6S/c1-28-13-25(37)30(33)21(12-23(32)22-11-19(35)8-9-29(22,30)2)20(28)10-16(26(28)24(36)15-40-27(38)41-3)14-34(39)18-6-4-17(31)5-7-18/h4-9,11,16,20-21,23,25-26,37,39H,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] methylsulfanylformate?
[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 has a molecular weight of 610.12 g/mol, XLogP of 5.77, 6 rotatable bonds, 2 hydrogen bond donors, and 8 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] methylsulfanylformate is sourced from PubChem (CID 123404954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).