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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate

C57H66F4O13S2 — CID 86712480

IUPAC4-[(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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
SMILESCCC1(OC(=O)COC(=O)c2ccc(OC)c(-[s+]3c4ccccc4c4ccccc43)c2)CCCC1.C[C@H](CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C29H29O5S.C28H38F4O8S/c1-3-29(16-8-9-17-29)34-27(30)19-33-28(31)20-14-15-23(32-2)26(18-20)35-24-12-6-4-10-21(24)22-11-5-7-13-25(22)35;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/h4-7,10-15,18H,3,8-9,16-17,19H2,1-2H3;15-16,18-20,24H,4-14H2,1-3H3,(H,37,38,39)/q+1;/p-1/t;15-,16?,18-,19+,20+,24+,25+,26-/m.1/s1
InChIKeyXUWSSGCKUMGVAJ-SMLUIRJWSA-M
MW1099.27 g/mol
LogP11.86
Rot. Bonds16

About 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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate

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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate (PubChem CID 86712480) has the molecular formula C57H66F4O13S2 and a molecular weight of 1099.27 g/mol. Its IUPAC name is 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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate.

Molecular Properties

Compound Name4-[(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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
PubChem CID86712480
Molecular FormulaC57H66F4O13S2
Molecular Weight1099.27 g/mol
Exact Mass1098.39
IUPAC Name4-[(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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate
SMILESCCC1(OC(=O)COC(=O)c2ccc(OC)c(-[s+]3c4ccccc4c4ccccc43)c2)CCCC1.C[C@H](CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C
InChIInChI=1S/C29H29O5S.C28H38F4O8S/c1-3-29(16-8-9-17-29)34-27(30)19-33-28(31)20-14-15-23(32-2)26(18-20)35-24-12-6-4-10-21(24)22-11-5-7-13-25(22)35;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/h4-7,10-15,18H,3,8-9,16-17,19H2,1-2H3;15-16,18-20,24H,4-14H2,1-3H3,(H,37,38,39)/q+1;/p-1/t;15-,16?,18-,19+,20+,24+,25+,26-/m.1/s1
InChIKeyXUWSSGCKUMGVAJ-SMLUIRJWSA-M
XLogP11.86
TPSA196.54 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms76
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001099.27
LogP ≤ 511.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

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

Analyze 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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate with MolForge

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Related Compounds

5-(4-(2-(1-ethylcyclopentyloxy)-2-oxoethoxy)-3,5-dimethylphenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712464
5-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-5H-dibenzo[b,d]thiophenium 1,1-difluoro-2-(methacryloyloxy)ethanesulfonate
CID 86712468
5-(3,5-dimethyl-4-(2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy)phenyl)-5H-dibenzo[b,d]thiophenium 4-((4R)-4-((8R,9S,10S,13R,14S,17R)-10,13-dimethyl-3,7,12-trioxohexadecahydro-1H-cyclopenta[a]phenanthren-17-yl)pentanoyloxy)-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712475
5-(5-((2-(1-ethylcyclopentyloxy)-2-oxoethoxy)carbonyl)-2-methoxyphenyl)-5H-dibenzo[b,d]thiophenium 3-hydroxyadamantane-acetoxy-1,1,2,2-tetrafluorobutane-1-sulfonate
CID 86712479
4-[(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)pentanoyl]oxy-1,1,2,2-tetrafluorobutane-1-sulfonate;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 117974337
[4-[5-[4-[2-(1-ethylcyclopentyl)oxy-2-oxoethoxy]-3,5-dimethylphenyl]dibenzothiophen-5-yl]oxysulfonyl-3,3,4,4-tetrafluorobutyl] (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]pentanoate
CID 140636022
[2-(1-Ethylcyclopentyl)oxy-2-oxoethyl] 3-[5-[1,1-difluoro-2-(2-methylprop-2-enoyloxy)ethyl]sulfonyloxydibenzothiophen-5-yl]-4-methoxybenzoate
CID 140636024
[4-[5-[3,5-dimethyl-4-[2-oxo-2-(2-phenylpropan-2-yloxy)ethoxy]phenyl]dibenzothiophen-5-yl]oxysulfonyl-3,3,4,4-tetrafluorobutyl] (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]pentanoate
CID 140636025
4-O-(1-ethylcyclopentyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-[5-[5-[4-[(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)pentanoyl]oxy-1,1,2,2-tetrafluorobutyl]sulfonyloxydibenzothiophen-5-yl]-2-methoxyphenyl]butanedioate
CID 140670174
1,1-Difluoro-2-[2-[2-[[5-[4-methoxy-3-[1-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethoxy]-4-[(4-methyl-4-tetracyclo[5.3.1.03,9.05,9]undecanyl)oxy]-1,4-dioxobutan-2-yl]phenyl]dibenzothiophen-5-ium-3-yl]methyl]prop-2-enoyloxy]acetyl]oxyethanesulfonic acid
CID 147782493
4-O-(2-methyl-2-adamantyl) 1-O-[2-[(2-methyl-2-adamantyl)oxy]-2-oxoethyl] 2-(5-dibenzothiophen-5-ium-5-yl-2-methoxyphenyl)butanedioate;3,3,4,4-tetrafluoropentyl (4R)-4-[(8R,9S,10S,13R,14R,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]pentanoate
CID 160331605
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

Frequently Asked Questions

What is the IUPAC name of 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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The IUPAC name of 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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate (CID 86712480) is 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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate.
What is the SMILES notation for 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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The canonical SMILES for 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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate is CCC1(OC(=O)COC(=O)c2ccc(OC)c(-[s+]3c4ccccc4c4ccccc43)c2)CCCC1.C[C@H](CCC(=O)OCCC(F)(F)C(F)(F)S(=O)(=O)[O-])[C@H]1CC[C@H]2[C@@H]3C(=O)CC4CC(=O)CC[C@]4(C)[C@H]3CC(=O)[C@]12C.
What is the InChIKey of 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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
The InChIKey is XUWSSGCKUMGVAJ-SMLUIRJWSA-M. The full InChI is InChI=1S/C29H29O5S.C28H38F4O8S/c1-3-29(16-8-9-17-29)34-27(30)19-33-28(31)20-14-15-23(32-2)26(18-20)35-24-12-6-4-10-21(24)22-11-5-7-13-25(22)35;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/h4-7,10-15,18H,3,8-9,16-17,19H2,1-2H3;15-16,18-20,24H,4-14H2,1-3H3,(H,37,38,39)/q+1;/p-1/t;15-,16?,18-,19+,20+,24+,25+,26-/m.1/s1.
What are the key properties of 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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate?
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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate has a molecular weight of 1099.27 g/mol, XLogP of 11.86, 16 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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;[2-(1-ethylcyclopentyl)oxy-2-oxoethyl] 3-dibenzothiophen-5-ium-5-yl-4-methoxybenzoate is sourced from PubChem (CID 86712480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).