3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate

C211H162F23O58-21 — CID 159770393

IUPAC3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate
SMILESCC(=O)OC(C)C(F)(F)C(=O)[O-].CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@@H]1[C@@H]2CC(OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)[O-])CC[C@@H]12.CC(C)(C)c1ccc(C(=O)[O-])cc1.Cc1c(F)c(F)c(F)c(F)c1C(=O)[O-].Cc1ccc(C(=O)[O-])cc1.O=C(O)c1cc2ccccc2cc1[O-].O=C(O)c1ccc([O-])cc1.O=C(O)c1ccc2cc([O-])ccc2c1.O=C(O)c1cccc2c([O-])cccc12.O=C(O)c1ccccc1[O-].O=C([O-])C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(O)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(F)(F)F.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1ccc2c(c1)C(=O)c1ccccc1C2=O.O=C([O-])c1ccc2cc3ccccc3cc2c1.O=C([O-])c1ccc2ccccc2c1.O=C([O-])c1cccc2cc3ccccc3cc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1ccccc1
InChIInChI=1S/C30H46O8.C15H8O4.3C15H10O2.3C11H8O3.2C11H8O2.C11H14O2.C8H4F4O2.C8H8O2.2C7H6O3.C7H6O2.C6H8F2O4.C4H2F6O3.C3HF5O2.C3H3F3O2.C2HF3O2/c1-16(7-10-27(34)35)22-8-9-23-28-24(15-26(30(22,23)6)38-19(4)33)29(5)12-11-21(36-17(2)31)13-20(29)14-25(28)37-18(3)32;16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13;16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;16-15(17)13-7-3-6-12-8-10-4-1-2-5-11(10)9-14(12)13;16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13;12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-2-3(8(13)14)5(10)7(12)6(11)4(2)9;1-6-2-4-7(5-3-6)8(9)10;8-6-3-1-5(2-4-6)7(9)10;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;1-3(12-4(2)9)6(7,8)5(10)11;5-3(6,7)2(13,1(11)12)4(8,9)10;4-2(5,1(9)10)3(6,7)8;4-3(5,6)1-2(7)8;3-2(4,5)1(6)7/h16,20-26,28H,7-15H2,1-6H3,(H,34,35);1-7H,(H,18,19);3*1-9H,(H,16,17);3*1-6,12H,(H,13,14);2*1-7H,(H,12,13);4-7H,1-3H3,(H,12,13);1H3,(H,13,14);2-5H,1H3,(H,9,10);2*1-4,8H,(H,9,10);1-5H,(H,8,9);3H,1-2H3,(H,10,11);13H,(H,11,12);(H,9,10);1H2,(H,7,8);(H,6,7)/p-21/t16-,20+,21?,22-,23+,24+,25?,26?,28+,29+,30-;;;;;;;;;;;;;;;;;;;;/m1..................../s1
InChIKeyDAQAIXATKGCWMP-UJSZJZHASA-A
MW4062.51 g/mol
LogP20.39
Rot. Bonds28

About 3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate

3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate (PubChem CID 159770393) has the molecular formula C211H162F23O58-21 and a molecular weight of 4062.51 g/mol. Its IUPAC name is 3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate.

Molecular Properties

Compound Name3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate
PubChem CID159770393
Molecular FormulaC211H162F23O58-21
Molecular Weight4062.51 g/mol
Exact Mass4059.95
IUPAC Name3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate
SMILESCC(=O)OC(C)C(F)(F)C(=O)[O-].CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@@H]1[C@@H]2CC(OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)[O-])CC[C@@H]12.CC(C)(C)c1ccc(C(=O)[O-])cc1.Cc1c(F)c(F)c(F)c(F)c1C(=O)[O-].Cc1ccc(C(=O)[O-])cc1.O=C(O)c1cc2ccccc2cc1[O-].O=C(O)c1ccc([O-])cc1.O=C(O)c1ccc2cc([O-])ccc2c1.O=C(O)c1cccc2c([O-])cccc12.O=C(O)c1ccccc1[O-].O=C([O-])C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(O)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(F)(F)F.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1ccc2c(c1)C(=O)c1ccccc1C2=O.O=C([O-])c1ccc2cc3ccccc3cc2c1.O=C([O-])c1ccc2ccccc2c1.O=C([O-])c1cccc2cc3ccccc3cc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1ccccc1
InChIInChI=1S/C30H46O8.C15H8O4.3C15H10O2.3C11H8O3.2C11H8O2.C11H14O2.C8H4F4O2.C8H8O2.2C7H6O3.C7H6O2.C6H8F2O4.C4H2F6O3.C3HF5O2.C3H3F3O2.C2HF3O2/c1-16(7-10-27(34)35)22-8-9-23-28-24(15-26(30(22,23)6)38-19(4)33)29(5)12-11-21(36-17(2)31)13-20(29)14-25(28)37-18(3)32;16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13;16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;16-15(17)13-7-3-6-12-8-10-4-1-2-5-11(10)9-14(12)13;16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13;12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-2-3(8(13)14)5(10)7(12)6(11)4(2)9;1-6-2-4-7(5-3-6)8(9)10;8-6-3-1-5(2-4-6)7(9)10;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;1-3(12-4(2)9)6(7,8)5(10)11;5-3(6,7)2(13,1(11)12)4(8,9)10;4-2(5,1(9)10)3(6,7)8;4-3(5,6)1-2(7)8;3-2(4,5)1(6)7/h16,20-26,28H,7-15H2,1-6H3,(H,34,35);1-7H,(H,18,19);3*1-9H,(H,16,17);3*1-6,12H,(H,13,14);2*1-7H,(H,12,13);4-7H,1-3H3,(H,12,13);1H3,(H,13,14);2-5H,1H3,(H,9,10);2*1-4,8H,(H,9,10);1-5H,(H,8,9);3H,1-2H3,(H,10,11);13H,(H,11,12);(H,9,10);1H2,(H,7,8);(H,6,7)/p-21/t16-,20+,21?,22-,23+,24+,25?,26?,28+,29+,30-;;;;;;;;;;;;;;;;;;;;/m1..................../s1
InChIKeyDAQAIXATKGCWMP-UJSZJZHASA-A
XLogP20.39
TPSA1103.45 Ų
H-Bond Donors6
H-Bond Acceptors53
Rotatable Bonds28
Heavy Atoms292
Complexity

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004062.51
LogP ≤ 520.39
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1053

Analyze 3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate 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

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate?
The IUPAC name of 3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate (CID 159770393) is 3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate.
What is the SMILES notation for 3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate?
The canonical SMILES for 3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate is CC(=O)OC(C)C(F)(F)C(=O)[O-].CC(=O)OC1CC[C@@]2(C)[C@@H](C1)CC(OC(C)=O)[C@@H]1[C@@H]2CC(OC(C)=O)[C@]2(C)[C@@H]([C@H](C)CCC(=O)[O-])CC[C@@H]12.CC(C)(C)c1ccc(C(=O)[O-])cc1.Cc1c(F)c(F)c(F)c(F)c1C(=O)[O-].Cc1ccc(C(=O)[O-])cc1.O=C(O)c1cc2ccccc2cc1[O-].O=C(O)c1ccc([O-])cc1.O=C(O)c1ccc2cc([O-])ccc2c1.O=C(O)c1cccc2c([O-])cccc12.O=C(O)c1ccccc1[O-].O=C([O-])C(F)(F)C(F)(F)F.O=C([O-])C(F)(F)F.O=C([O-])C(O)(C(F)(F)F)C(F)(F)F.O=C([O-])CC(F)(F)F.O=C([O-])c1c2ccccc2cc2ccccc12.O=C([O-])c1ccc2c(c1)C(=O)c1ccccc1C2=O.O=C([O-])c1ccc2cc3ccccc3cc2c1.O=C([O-])c1ccc2ccccc2c1.O=C([O-])c1cccc2cc3ccccc3cc12.O=C([O-])c1cccc2ccccc12.O=C([O-])c1ccccc1.
What is the InChIKey of 3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate?
The InChIKey is DAQAIXATKGCWMP-UJSZJZHASA-A. The full InChI is InChI=1S/C30H46O8.C15H8O4.3C15H10O2.3C11H8O3.2C11H8O2.C11H14O2.C8H4F4O2.C8H8O2.2C7H6O3.C7H6O2.C6H8F2O4.C4H2F6O3.C3HF5O2.C3H3F3O2.C2HF3O2/c1-16(7-10-27(34)35)22-8-9-23-28-24(15-26(30(22,23)6)38-19(4)33)29(5)12-11-21(36-17(2)31)13-20(29)14-25(28)37-18(3)32;16-13-9-3-1-2-4-10(9)14(17)12-7-8(15(18)19)5-6-11(12)13;16-15(17)14-12-7-3-1-5-10(12)9-11-6-2-4-8-13(11)14;16-15(17)13-7-3-6-12-8-10-4-1-2-5-11(10)9-14(12)13;16-15(17)13-6-5-12-7-10-3-1-2-4-11(10)8-14(12)9-13;12-10-6-2-3-7-8(10)4-1-5-9(7)11(13)14;12-10-4-3-7-5-9(11(13)14)2-1-8(7)6-10;12-10-6-8-4-2-1-3-7(8)5-9(10)11(13)14;12-11(13)10-7-3-5-8-4-1-2-6-9(8)10;12-11(13)10-6-5-8-3-1-2-4-9(8)7-10;1-11(2,3)9-6-4-8(5-7-9)10(12)13;1-2-3(8(13)14)5(10)7(12)6(11)4(2)9;1-6-2-4-7(5-3-6)8(9)10;8-6-3-1-5(2-4-6)7(9)10;8-6-4-2-1-3-5(6)7(9)10;8-7(9)6-4-2-1-3-5-6;1-3(12-4(2)9)6(7,8)5(10)11;5-3(6,7)2(13,1(11)12)4(8,9)10;4-2(5,1(9)10)3(6,7)8;4-3(5,6)1-2(7)8;3-2(4,5)1(6)7/h16,20-26,28H,7-15H2,1-6H3,(H,34,35);1-7H,(H,18,19);3*1-9H,(H,16,17);3*1-6,12H,(H,13,14);2*1-7H,(H,12,13);4-7H,1-3H3,(H,12,13);1H3,(H,13,14);2-5H,1H3,(H,9,10);2*1-4,8H,(H,9,10);1-5H,(H,8,9);3H,1-2H3,(H,10,11);13H,(H,11,12);(H,9,10);1H2,(H,7,8);(H,6,7)/p-21/t16-,20+,21?,22-,23+,24+,25?,26?,28+,29+,30-;;;;;;;;;;;;;;;;;;;;/m1..................../s1.
What are the key properties of 3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate?
3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate has a molecular weight of 4062.51 g/mol, XLogP of 20.39, 28 rotatable bonds, 6 hydrogen bond donors, and 53 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyloxy-2,2-difluorobutanoate;anthracene-1-carboxylate;anthracene-2-carboxylate;anthracene-9-carboxylate;4-tert-butylbenzoate;3-carboxynaphthalen-2-olate;5-carboxynaphthalen-1-olate;6-carboxynaphthalen-2-olate;2-carboxyphenolate;4-carboxyphenolate;9,10-dioxoanthracene-2-carboxylate;4-methylbenzoate;naphthalene-1-carboxylate;naphthalene-2-carboxylate;2,2,3,3,3-pentafluoropropanoate;2,3,4,5-tetrafluoro-6-methylbenzoate;(4R)-4-[(5S,8R,9S,10S,13R,14S,17R)-3,7,12-triacetyloxy-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-17-yl]pentanoate;2,2,2-trifluoroacetate;3,3,3-trifluoro-2-hydroxy-2-(trifluoromethyl)propanoate;3,3,3-trifluoropropanoate;benzoate is sourced from PubChem (CID 159770393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).