3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid

C127H174O45S4 — CID 159492785

About 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid

3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid (PubChem CID 159492785) has the molecular formula C127H174O45S4 and a molecular weight of 2549.01 g/mol. Its IUPAC name is 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid.

Molecular Properties

• Compound Name: 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid
• PubChem CID: 159492785
• Molecular Formula: C127H174O45S4
• Molecular Weight: 2549.01 g/mol
• Exact Mass: 2547.02
• IUPAC Name: 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid
• SMILES: C=CC(C)CC(=O)O.CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)C([C@H](C)CCC(=O)O)CC[C@@H]12.CC(=O)Oc1cccc(C(=O)O)c1C.CC(C)(C)C(O)C(=O)O.CC(C)C(O)C(=O)O.CC(C)CCCC(=O)O.CC(O)C(=O)O.CCCCC(C)C(=O)O.CS(=O)(=O)Oc1ccc(C(=O)O)cc1.CSc1cccc(C(=O)O)c1.O=C(O)C#Cc1ccccc1.O=C(O)C(O)C1CCCCC1.O=C(O)c1ccc(S(=O)(=O)c2ccccc2)cc1.O=C(O)c1cccc(S)c1
• InChI: InChI=1S/C30H46O8.C13H10O4S.C10H10O4.C9H6O2.C8H8O5S.C8H14O3.C8H8O2S.C7H6O2S.2C7H14O2.C6H12O3.C6H10O2.C5H10O3.C3H6O3/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;14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11;1-6-8(10(12)13)4-3-5-9(6)14-7(2)11;10-9(11)7-6-8-4-2-1-3-5-8;1-14(11,12)13-7-4-2-6(3-5-7)8(9)10;9-7(8(10)11)6-4-2-1-3-5-6;1-11-7-4-2-3-6(5-7)8(9)10;8-7(9)5-2-1-3-6(10)4-5;1-6(2)4-3-5-7(8)9;1-3-4-5-6(2)7(8)9;1-6(2,3)4(7)5(8)9;1-3-5(2)4-6(7)8;1-3(2)4(6)5(7)8;1-2(4)3(5)6/h16,20-26,28H,7-15H2,1-6H3,(H,34,35);1-9H,(H,14,15);3-5H,1-2H3,(H,12,13);1-5H,(H,10,11);2-5H,1H3,(H,9,10);6-7,9H,1-5H2,(H,10,11);2-5H,1H3,(H,9,10);1-4,10H,(H,8,9);2*6H,3-5H2,1-2H3,(H,8,9);4,7H,1-3H3,(H,8,9);3,5H,1,4H2,2H3,(H,7,8);3-4,6H,1-2H3,(H,7,8);2,4H,1H3,(H,5,6)/t16-,20+,21-,22?,23+,24+,25-,26+,28+,29+,30-;;;;;;;;;;;;;/m1............./s1
• InChIKey: LYKDFBRKAJPQSS-XTNMCBLXSA-N
• XLogP: 20.73
• TPSA: 785.83 Ų
• H-Bond Donors: 19
• H-Bond Acceptors: 33
• Rotatable Bonds: 35
• Heavy Atoms: 176
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2549.01
LogP ≤ 5	20.73
H-Bond Donors ≤ 5	19
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid?

The IUPAC name of 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid (CID 159492785) is 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid.

What is the SMILES notation for 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid?

The canonical SMILES for 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid is C=CC(C)CC(=O)O.CC(=O)O[C@@H]1CC[C@@]2(C)[C@@H](C1)C[C@@H](OC(C)=O)[C@@H]1[C@@H]2C[C@H](OC(C)=O)[C@]2(C)C([C@H](C)CCC(=O)O)CC[C@@H]12.CC(=O)Oc1cccc(C(=O)O)c1C.CC(C)(C)C(O)C(=O)O.CC(C)C(O)C(=O)O.CC(C)CCCC(=O)O.CC(O)C(=O)O.CCCCC(C)C(=O)O.CS(=O)(=O)Oc1ccc(C(=O)O)cc1.CSc1cccc(C(=O)O)c1.O=C(O)C#Cc1ccccc1.O=C(O)C(O)C1CCCCC1.O=C(O)c1ccc(S(=O)(=O)c2ccccc2)cc1.O=C(O)c1cccc(S)c1.

What is the InChIKey of 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid?

The InChIKey is LYKDFBRKAJPQSS-XTNMCBLXSA-N. The full InChI is InChI=1S/C30H46O8.C13H10O4S.C10H10O4.C9H6O2.C8H8O5S.C8H14O3.C8H8O2S.C7H6O2S.2C7H14O2.C6H12O3.C6H10O2.C5H10O3.C3H6O3/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;14-13(15)10-6-8-12(9-7-10)18(16,17)11-4-2-1-3-5-11;1-6-8(10(12)13)4-3-5-9(6)14-7(2)11;10-9(11)7-6-8-4-2-1-3-5-8;1-14(11,12)13-7-4-2-6(3-5-7)8(9)10;9-7(8(10)11)6-4-2-1-3-5-6;1-11-7-4-2-3-6(5-7)8(9)10;8-7(9)5-2-1-3-6(10)4-5;1-6(2)4-3-5-7(8)9;1-3-4-5-6(2)7(8)9;1-6(2,3)4(7)5(8)9;1-3-5(2)4-6(7)8;1-3(2)4(6)5(7)8;1-2(4)3(5)6/h16,20-26,28H,7-15H2,1-6H3,(H,34,35);1-9H,(H,14,15);3-5H,1-2H3,(H,12,13);1-5H,(H,10,11);2-5H,1H3,(H,9,10);6-7,9H,1-5H2,(H,10,11);2-5H,1H3,(H,9,10);1-4,10H,(H,8,9);2*6H,3-5H2,1-2H3,(H,8,9);4,7H,1-3H3,(H,8,9);3,5H,1,4H2,2H3,(H,7,8);3-4,6H,1-2H3,(H,7,8);2,4H,1H3,(H,5,6)/t16-,20+,21-,22?,23+,24+,25-,26+,28+,29+,30-;;;;;;;;;;;;;/m1............./s1.

What are the key properties of 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid?

3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid has a molecular weight of 2549.01 g/mol, XLogP of 20.73, 35 rotatable bonds, 19 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for 3-acetyloxy-2-methylbenzoic acid;4-(benzenesulfonyl)benzoic acid;2-cyclohexyl-2-hydroxyacetic acid;2-hydroxy-3,3-dimethylbutanoic acid;2-hydroxy-3-methylbutanoic acid;2-hydroxypropanoic acid;2-methylhexanoic acid;5-methylhexanoic acid;3-methylpent-4-enoic acid;3-methylsulfanylbenzoic acid;4-methylsulfonyloxybenzoic acid;3-phenylprop-2-ynoic acid;3-sulfanylbenzoic acid;(4R)-4-[(3R,5S,7R,8R,9S,10S,12S,13R,14S)-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]pentanoic acid is sourced from PubChem (CID 159492785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).