4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate

C71H83F4O15S2+ — CID 174981454

IUPAC4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate
SMILESCCC1(OC(=O)CC(C(=O)OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)c2cc(-[s+]3c4ccccc4c4ccccc43)ccc2OC)CCCC1.C[C@H](CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1=CCC2C3C(=O)CC4CC(=O)CCC4(C)C3=CC(=O)C12C
InChIInChI=1S/C43H49O7S.C28H34F4O8S/c1-4-43(17-9-10-18-43)50-39(44)25-35(41(46)48-26-40(45)49-42(2)29-20-27-19-28(22-29)23-30(42)21-27)34-24-31(15-16-36(34)47-3)51-37-13-7-5-11-32(37)33-12-6-8-14-38(33)51;1-15(4-7-23(36)40-11-10-27(29,30)28(31,32)41(37,38)39)18-5-6-19-24-20(14-22(35)26(18,19)3)25(2)9-8-17(33)12-16(25)13-21(24)34/h5-8,11-16,24,27-30,35H,4,9-10,17-23,25-26H2,1-3H3;5,14-16,19,24H,4,6-13H2,1-3H3,(H,37,38,39)/q+1;/t;15-,16?,19?,24?,25?,26?/m.1/s1
InChIKeyMPOCTMFRAGGNMC-RKUKSARJSA-N
MW1316.56 g/mol
LogP14.66
Rot. Bonds20

About 4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate

4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate (PubChem CID 174981454) has the molecular formula C71H83F4O15S2+ and a molecular weight of 1316.56 g/mol. Its IUPAC name is 4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate.

Molecular Properties

Compound Name4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate
PubChem CID174981454
Molecular FormulaC71H83F4O15S2+
Molecular Weight1316.56 g/mol
Exact Mass1315.51
IUPAC Name4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate
SMILESCCC1(OC(=O)CC(C(=O)OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)c2cc(-[s+]3c4ccccc4c4ccccc43)ccc2OC)CCCC1.C[C@H](CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1=CCC2C3C(=O)CC4CC(=O)CCC4(C)C3=CC(=O)C12C
InChIInChI=1S/C43H49O7S.C28H34F4O8S/c1-4-43(17-9-10-18-43)50-39(44)25-35(41(46)48-26-40(45)49-42(2)29-20-27-19-28(22-29)23-30(42)21-27)34-24-31(15-16-36(34)47-3)51-37-13-7-5-11-32(37)33-12-6-8-14-38(33)51;1-15(4-7-23(36)40-11-10-27(29,30)28(31,32)41(37,38)39)18-5-6-19-24-20(14-22(35)26(18,19)3)25(2)9-8-17(33)12-16(25)13-21(24)34/h5-8,11-16,24,27-30,35H,4,9-10,17-23,25-26H2,1-3H3;5,14-16,19,24H,4,6-13H2,1-3H3,(H,37,38,39)/q+1;/t;15-,16?,19?,24?,25?,26?/m.1/s1
InChIKeyMPOCTMFRAGGNMC-RKUKSARJSA-N
XLogP14.66
TPSA220.01 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms92
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001316.56
LogP ≤ 514.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate?
The IUPAC name of 4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate (CID 174981454) is 4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate.
What is the SMILES notation for 4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate?
The canonical SMILES for 4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate is CCC1(OC(=O)CC(C(=O)OCC(=O)OC2(C)C3CC4CC(C3)CC2C4)c2cc(-[s+]3c4ccccc4c4ccccc43)ccc2OC)CCCC1.C[C@H](CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)O)C1=CCC2C3C(=O)CC4CC(=O)CCC4(C)C3=CC(=O)C12C.
What is the InChIKey of 4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate?
The InChIKey is MPOCTMFRAGGNMC-RKUKSARJSA-N. The full InChI is InChI=1S/C43H49O7S.C28H34F4O8S/c1-4-43(17-9-10-18-43)50-39(44)25-35(41(46)48-26-40(45)49-42(2)29-20-27-19-28(22-29)23-30(42)21-27)34-24-31(15-16-36(34)47-3)51-37-13-7-5-11-32(37)33-12-6-8-14-38(33)51;1-15(4-7-23(36)40-11-10-27(29,30)28(31,32)41(37,38)39)18-5-6-19-24-20(14-22(35)26(18,19)3)25(2)9-8-17(33)12-16(25)13-21(24)34/h5-8,11-16,24,27-30,35H,4,9-10,17-23,25-26H2,1-3H3;5,14-16,19,24H,4,6-13H2,1-3H3,(H,37,38,39)/q+1;/t;15-,16?,19?,24?,25?,26?/m.1/s1.
What are the key properties of 4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate?
4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate has a molecular weight of 1316.56 g/mol, XLogP of 14.66, 20 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4R)-4-(10,13-dimethyl-3,7,12-trioxo-1,2,4,5,6,8,14,15-octahydrocyclopenta[a]phenanthren-17-yl)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonic acid;4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate is sourced from PubChem (CID 174981454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).