3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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

C125H166F11O19S3+3 — CID 157189193

IUPAC3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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
SMILESC.CC(CCC(=O)OC(C(C)(F)F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)C3CC(=O)[C@]12C.CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C28H37F5O5.3C17H21O2S.2C15H20F2O3.C15H22F2O2.CH4/c1-14(5-8-22(37)38-24(27(4,29)30)28(31,32)33)17-6-7-18-23-19(13-21(36)26(17,18)3)25(2)10-9-16(34)11-15(25)12-20(23)35;3*1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;2*1-8(14(2,16)17)20-13(19)15-5-9-3-10(6-15)12(18)11(4-9)7-15;1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;/h14-15,17-19,23-24H,5-13H2,1-4H3;3*2-3,6-9H,4-5,10-13H2,1H3;2*8-11H,3-7H2,1-2H3;9-12H,3-8H2,1-2H3;1H4/q;3*+1;;;;/t14?,15-,17+,18-,19?,23-,24?,25-,26+;;;;;;;/m0......./s1
InChIKeyAPMLZLIQAFMOLG-IYRWOVBCSA-N
MW2277.86 g/mol
LogP27.39
Rot. Bonds30

About 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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

3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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 (PubChem CID 157189193) has the molecular formula C125H166F11O19S3+3 and a molecular weight of 2277.86 g/mol. Its IUPAC name is 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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.

Molecular Properties

Compound Name3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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
PubChem CID157189193
Molecular FormulaC125H166F11O19S3+3
Molecular Weight2277.86 g/mol
Exact Mass2276.10
IUPAC Name3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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
SMILESC.CC(CCC(=O)OC(C(C)(F)F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)C3CC(=O)[C@]12C.CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12
InChIInChI=1S/C28H37F5O5.3C17H21O2S.2C15H20F2O3.C15H22F2O2.CH4/c1-14(5-8-22(37)38-24(27(4,29)30)28(31,32)33)17-6-7-18-23-19(13-21(36)26(17,18)3)25(2)10-9-16(34)11-15(25)12-20(23)35;3*1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;2*1-8(14(2,16)17)20-13(19)15-5-9-3-10(6-15)12(18)11(4-9)7-15;1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;/h14-15,17-19,23-24H,5-13H2,1-4H3;3*2-3,6-9H,4-5,10-13H2,1H3;2*8-11H,3-7H2,1-2H3;9-12H,3-8H2,1-2H3;1H4/q;3*+1;;;;/t14?,15-,17+,18-,19?,23-,24?,25-,26+;;;;;;;/m0......./s1
InChIKeyAPMLZLIQAFMOLG-IYRWOVBCSA-N
XLogP27.39
TPSA245.93 Ų
H-Bond Donors
H-Bond Acceptors19
Rotatable Bonds30
Heavy Atoms158
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002277.86
LogP ≤ 527.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 2-(adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate
CID 86664293
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(4-oxoadamantane-1-carbonyloxy)-1-propanesulfonate
CID 86664295
4-(2,2,2-Trifluoroethoxy)-1-naphthyl-tetrahydrothiophenium 1,1,3,3,3-pentafluoro-2-(3,7,12-trioxocholanoyloxy)-1-propanesulfonate
CID 86664298
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-(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
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-(4-butoxynaphthalen-1-yl)thiolan-1-ium
CID 87139299
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-[2-(2-methoxyethoxy)ethoxy]naphthalen-1-yl]thiolan-1-ium
CID 87139420
2-(Adamantane-1-carbonyloxy)-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87139423
2-[(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-1,1,3,3,3-pentafluoropropane-1-sulfonate;1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-ium
CID 87339676
[1-[1-(4-Butoxynaphthalen-1-yl)thiolan-1-yl]oxysulfonyl-1,1,3,3,3-pentafluoropropan-2-yl] adamantane-1-carboxylate
CID 140227569
[1,1,1,3,3,3-Hexafluoro-2-[[1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylmethyl]propan-2-yl] adamantane-1-carboxylate
CID 140252925
[1,1,1,3,3-Pentafluoro-3-[1-[4-(2,2,2-trifluoroethoxy)naphthalen-1-yl]thiolan-1-yl]oxysulfonylpropan-2-yl] 4-oxoadamantane-1-carboxylate
CID 140272255

Frequently Asked Questions

What is the IUPAC name of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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?
The IUPAC name of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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 157189193) is 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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.
What is the SMILES notation for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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?
The canonical SMILES for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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 is C.CC(CCC(=O)OC(C(C)(F)F)C(F)(F)F)[C@H]1CC[C@H]2[C@@H]3C(=O)C[C@@H]4CC(=O)CC[C@]4(C)C3CC(=O)[C@]12C.CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(C1)C(=O)C(C3)C2)C(C)(F)F.CC(OC(=O)C12CC3CC(CC(C3)C1)C2)C(C)(F)F.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.COCCOc1ccc([S+]2CCCC2)c2ccccc12.
What is the InChIKey of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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?
The InChIKey is APMLZLIQAFMOLG-IYRWOVBCSA-N. The full InChI is InChI=1S/C28H37F5O5.3C17H21O2S.2C15H20F2O3.C15H22F2O2.CH4/c1-14(5-8-22(37)38-24(27(4,29)30)28(31,32)33)17-6-7-18-23-19(13-21(36)26(17,18)3)25(2)10-9-16(34)11-15(25)12-20(23)35;3*1-18-10-11-19-16-8-9-17(20-12-4-5-13-20)15-7-3-2-6-14(15)16;2*1-8(14(2,16)17)20-13(19)15-5-9-3-10(6-15)12(18)11(4-9)7-15;1-9(14(2,16)17)19-13(18)15-6-10-3-11(7-15)5-12(4-10)8-15;/h14-15,17-19,23-24H,5-13H2,1-4H3;3*2-3,6-9H,4-5,10-13H2,1H3;2*8-11H,3-7H2,1-2H3;9-12H,3-8H2,1-2H3;1H4/q;3*+1;;;;/t14?,15-,17+,18-,19?,23-,24?,25-,26+;;;;;;;/m0......./s1.
What are the key properties of 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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?
3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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 has a molecular weight of 2277.86 g/mol, XLogP of 27.39, 30 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-difluorobutan-2-yl adamantane-1-carboxylate;bis(3,3-difluorobutan-2-yl 4-oxoadamantane-1-carboxylate);methane;tris(1-[4-(2-methoxyethoxy)naphthalen-1-yl]thiolan-1-ium);1,1,1,3,3-pentafluorobutan-2-yl 4-[(5S,8R,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 is sourced from PubChem (CID 157189193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).