(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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane

C89H133IO25Si — CID 157147483

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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane

(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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane (PubChem CID 157147483) has the molecular formula C89H133IO25Si and a molecular weight of 1758.01 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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane.

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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane
• PubChem CID: 157147483
• Molecular Formula: C89H133IO25Si
• Molecular Weight: 1758.01 g/mol
• Exact Mass: 1756.79
• 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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane
• SMILES: C.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)OC1CC(O[Si](CC)(CC)CC)C(CI)OC1C8C)OC7C6O3)C5O4
• InChI: InChI=1S/C47H71IO12Si.C41H58O13.CH4/c1-8-61(9-2,10-3)60-34-21-36-40(56-38(34)23-48)27(7)41-35(53-36)20-33-26(6)24(4)17-28(51-33)11-13-31-25(5)18-30(50-31)15-16-47-22-37-43(58-47)44-45(55-37)46(59-47)42-32(54-44)14-12-29(52-42)19-39(49)57-41;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;/h24,27-38,40-46H,5-6,8-23H2,1-4,7H3;18,21-32,34-40,42-43H,2-3,5-17H2,1,4H3;1H4
• InChIKey: AKWHCIIDILFAFR-UHFFFAOYSA-N
• XLogP: 11.50
• TPSA: 268.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 25
• Rotatable Bonds: 7
• Heavy Atoms: 116
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1758.01
LogP ≤ 5	11.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane?

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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane (CID 157147483) 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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane.

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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane?

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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane is C.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)OC1CC(O[Si](CC)(CC)CC)C(CI)OC1C8C)OC7C6O3)C5O4.

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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane?

The InChIKey is AKWHCIIDILFAFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H71IO12Si.C41H58O13.CH4/c1-8-61(9-2,10-3)60-34-21-36-40(56-38(34)23-48)27(7)41-35(53-36)20-33-26(6)24(4)17-28(51-33)11-13-31-25(5)18-30(50-31)15-16-47-22-37-43(58-47)44-45(55-37)46(59-47)42-32(54-44)14-12-29(52-42)19-39(49)57-41;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;/h24,27-38,40-46H,5-6,8-23H2,1-4,7H3;18,21-32,34-40,42-43H,2-3,5-17H2,1,4H3;1H4.

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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane?

(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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane has a molecular weight of 1758.01 g/mol, XLogP of 11.50, 7 rotatable bonds, 2 hydrogen bond donors, and 25 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;(3S,6S,9S,12S,14R,18S,20S,22R,23S,25S,26S,27R,31R,34S,36R,40R,41S)-23-(iodomethyl)-14,26-dimethyl-8,15-dimethylidene-22-triethylsilyloxy-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;methane is sourced from PubChem (CID 157147483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).