2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate

C27H38F3NO10S2 — CID 122661250

IUPAC2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
SMILESCC(CCC(=O)OCCOS(=O)(=O)NS(=O)(=O)C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C
InChIInChI=1S/C27H38F3NO10S2/c1-15(4-7-23(35)40-10-11-41-43(38,39)31-42(36,37)27(28,29)30)18-5-6-19-24-20(14-22(34)26(18,19)3)25(2)9-8-17(32)12-16(25)13-21(24)33/h15-16,18-20,24,31H,4-14H2,1-3H3
InChIKeyFOBKWJGWPMKPFF-UHFFFAOYSA-N
MW657.73 g/mol
LogP3.23
Rot. Bonds10

About 2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate

2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate (PubChem CID 122661250) has the molecular formula C27H38F3NO10S2 and a molecular weight of 657.73 g/mol. Its IUPAC name is 2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate.

Molecular Properties

Compound Name2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
PubChem CID122661250
Molecular FormulaC27H38F3NO10S2
Molecular Weight657.73 g/mol
Exact Mass657.19
IUPAC Name2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
SMILESCC(CCC(=O)OCCOS(=O)(=O)NS(=O)(=O)C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C
InChIInChI=1S/C27H38F3NO10S2/c1-15(4-7-23(35)40-10-11-41-43(38,39)31-42(36,37)27(28,29)30)18-5-6-19-24-20(14-22(34)26(18,19)3)25(2)9-8-17(32)12-16(25)13-21(24)33/h15-16,18-20,24,31H,4-14H2,1-3H3
InChIKeyFOBKWJGWPMKPFF-UHFFFAOYSA-N
XLogP3.23
TPSA167.05 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500657.73
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate with MolForge

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Related Compounds

3-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropane-1-sulfonic acid
CID 90206077
4-[(4R)-4-[(10S,13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2-trifluorobutane-1-sulfonic acid
CID 135298455
4-[(4R)-4-[(13R,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid
CID 162558908
methyl (4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate
CID 45044705
2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1-difluoroethanesulfonic acid
CID 76654050
sodium 5-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-1,1,2,2-tetrafluoropentane-1-sulfonate
CID 58463114
2-[(4R)-4-[(9S,14S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-3,3,3-trifluoro-2-(trifluoromethyl)propane-1-sulfonic acid
CID 90396283
2-[4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1-difluoropropane-1-sulfonic acid
CID 88529206
(1Z)-2-[(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxy-N-(trifluoromethylsulfonyl)ethanimidate
CID 155621342
2-[4-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxybutanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid;2-[3-[(4R)-4-[(8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyl]oxypropanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 159308816
2-[4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 76623973
2-[4-[(5S,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pentanoyloxy]-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 134530561

Frequently Asked Questions

What is the IUPAC name of 2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate?
The IUPAC name of 2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate (CID 122661250) is 2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate.
What is the SMILES notation for 2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate?
The canonical SMILES for 2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate is CC(CCC(=O)OCCOS(=O)(=O)NS(=O)(=O)C(F)(F)F)C1CCC2C3C(=O)CC4CC(=O)CCC4(C)C3CC(=O)C12C.
What is the InChIKey of 2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate?
The InChIKey is FOBKWJGWPMKPFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38F3NO10S2/c1-15(4-7-23(35)40-10-11-41-43(38,39)31-42(36,37)27(28,29)30)18-5-6-19-24-20(14-22(34)26(18,19)3)25(2)9-8-17(32)12-16(25)13-21(24)33/h15-16,18-20,24,31H,4-14H2,1-3H3.
What are the key properties of 2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate?
2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate has a molecular weight of 657.73 g/mol, XLogP of 3.23, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(trifluoromethylsulfonylsulfamoyloxy)ethyl 4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl)pentanoate is sourced from PubChem (CID 122661250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).