4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid

C27H36F4O8S — CID 123336725

IUPAC4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCC12CCC(=O)CC1CC(=O)C1C2CC(=O)C2(C)C(CCCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)CCC12
InChIInChI=1S/C27H36F4O8S/c1-24-9-8-17(32)12-16(24)13-20(33)23-18-7-6-15(25(18,2)21(34)14-19(23)24)4-3-5-22(35)39-11-10-26(28,29)27(30,31)40(36,37)38/h15-16,18-19,23H,3-14H2,1-2H3,(H,36,37,38)
InChIKeyKKMMKSBQKQPOCL-UHFFFAOYSA-N
MW596.64 g/mol
LogP4.79
Rot. Bonds9

About 4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid

4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid (PubChem CID 123336725) has the molecular formula C27H36F4O8S and a molecular weight of 596.64 g/mol. Its IUPAC name is 4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid.

Molecular Properties

Compound Name4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
PubChem CID123336725
Molecular FormulaC27H36F4O8S
Molecular Weight596.64 g/mol
Exact Mass596.21
IUPAC Name4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid
SMILESCC12CCC(=O)CC1CC(=O)C1C2CC(=O)C2(C)C(CCCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)CCC12
InChIInChI=1S/C27H36F4O8S/c1-24-9-8-17(32)12-16(24)13-20(33)23-18-7-6-15(25(18,2)21(34)14-19(23)24)4-3-5-22(35)39-11-10-26(28,29)27(30,31)40(36,37)38/h15-16,18-19,23H,3-14H2,1-2H3,(H,36,37,38)
InChIKeyKKMMKSBQKQPOCL-UHFFFAOYSA-N
XLogP4.79
TPSA131.88 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500596.64
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid with MolForge

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Related Compounds

3,3,4,4-tetrafluorobutyl 4-[(8R,9S,10S,13R,14S,17S)-10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,9,11,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]butanoate
CID 90431385
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
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
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]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;triphenylsulfanium
CID 160519069
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
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
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
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
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
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
2-[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]oxyacetyl]oxy-1,1,3,3,3-pentafluoropropane-1-sulfonic acid
CID 118888466
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 4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The IUPAC name of 4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid (CID 123336725) is 4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid.
What is the SMILES notation for 4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The canonical SMILES for 4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid is CC12CCC(=O)CC1CC(=O)C1C2CC(=O)C2(C)C(CCCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)CCC12.
What is the InChIKey of 4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
The InChIKey is KKMMKSBQKQPOCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36F4O8S/c1-24-9-8-17(32)12-16(24)13-20(33)23-18-7-6-15(25(18,2)21(34)14-19(23)24)4-3-5-22(35)39-11-10-26(28,29)27(30,31)40(36,37)38/h15-16,18-19,23H,3-14H2,1-2H3,(H,36,37,38).
What are the key properties of 4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid?
4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid has a molecular weight of 596.64 g/mol, XLogP of 4.79, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[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)butanoyloxy]-1,1,2,2-tetrafluorobutane-1-sulfonic acid is sourced from PubChem (CID 123336725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).