(3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate

C92H130O30S — CID 159517549

About (3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate

(3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate (PubChem CID 159517549) has the molecular formula C92H130O30S and a molecular weight of 1748.09 g/mol. Its IUPAC name is (3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate
• PubChem CID: 159517549
• Molecular Formula: C92H130O30S
• Molecular Weight: 1748.09 g/mol
• Exact Mass: 1746.84
• IUPAC Name: (3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate
• SMILES: C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC(O)C(CO)OC1C8C)OC7C6O3)C5O4.C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC2OC(C)(C)OCC2OC1C8C)OC7C6O3)C5O4.Cc1ccc(S(=O)(=O)O)cc1.O
• InChI: InChI=1S/C44H62O13.C41H58O13.C7H8O3S.H2O/c1-20-13-24-7-9-27-21(2)14-26(47-27)11-12-44-18-33-39(56-44)40-41(52-33)42(57-44)38-28(51-40)10-8-25(49-38)15-35(45)54-37-23(4)36-32(50-31(37)16-29(48-24)22(20)3)17-30-34(53-36)19-46-43(5,6)55-30;1-18-11-22-5-7-26-19(2)12-24(45-26)9-10-41-16-31-37(53-41)38-39(50-31)40(54-41)36-27(49-38)8-6-23(47-36)13-33(44)52-35-21(4)34-29(14-25(43)32(17-42)51-34)48-30(35)15-28(46-22)20(18)3;1-6-2-4-7(5-3-6)11(8,9)10;/h20,23-34,36-42H,2-3,7-19H2,1,4-6H3;18,21-32,34-40,42-43H,2-3,5-17H2,1,4H3;2-5H,1H3,(H,8,9,10);1H2
• InChIKey: YAWXLBDWFXWPPC-UHFFFAOYSA-N
• XLogP: 8.61
• TPSA: 363.53 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 28
• Rotatable Bonds: 2
• Heavy Atoms: 123
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1748.09
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	28

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate?

The IUPAC name of (3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate (CID 159517549) is (3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate.

What is the SMILES notation for (3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate?

The canonical SMILES for (3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate is C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC(O)C(CO)OC1C8C)OC7C6O3)C5O4.C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC2OC(C)(C)OCC2OC1C8C)OC7C6O3)C5O4.Cc1ccc(S(=O)(=O)O)cc1.O.

What is the InChIKey of (3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate?

The InChIKey is YAWXLBDWFXWPPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H62O13.C41H58O13.C7H8O3S.H2O/c1-20-13-24-7-9-27-21(2)14-26(47-27)11-12-44-18-33-39(56-44)40-41(52-33)42(57-44)38-28(51-40)10-8-25(49-38)15-35(45)54-37-23(4)36-32(50-31(37)16-29(48-24)22(20)3)17-30-34(53-36)19-46-43(5,6)55-30;1-18-11-22-5-7-26-19(2)12-24(45-26)9-10-41-16-31-37(53-41)38-39(50-31)40(54-41)36-27(49-38)8-6-23(47-36)13-33(44)52-35-21(4)34-29(14-25(43)32(17-42)51-34)48-30(35)15-28(46-22)20(18)3;1-6-2-4-7(5-3-6)11(8,9)10;/h20,23-34,36-42H,2-3,7-19H2,1,4-6H3;18,21-32,34-40,42-43H,2-3,5-17H2,1,4H3;2-5H,1H3,(H,8,9,10);1H2.

What are the key properties of (3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate?

(3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate has a molecular weight of 1748.09 g/mol, XLogP of 8.61, 2 rotatable bonds, 3 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,14R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,40R,41S)-22-hydroxy-23-(hydroxymethyl)-14,26-dimethyl-8,15-dimethylidene-2,19,24,28,35,39,42,44,45,46-decaoxadecacyclo[29.9.2.13,37.13,38.16,9.112,16.018,27.020,25.034,41.036,40]hexatetracontan-29-one;4-methylbenzenesulfonic acid;(3S,6S,9S,12S,14R,18S,20S,22R,27R,29S,30S,31R,35R,38S,40R,44R,45S)-14,24,24,30-tetramethyl-8,15-dimethylidene-2,19,23,25,28,32,39,43,46,48,49,50-dodecaoxaundecacyclo[33.9.2.13,41.13,42.16,9.112,16.018,31.020,29.022,27.038,45.040,44]pentacontan-33-one;hydrate is sourced from PubChem (CID 159517549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).