(3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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

C43H60O13 — CID 166676074

About (3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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 (PubChem CID 166676074) has the molecular formula C43H60O13 and a molecular weight of 784.94 g/mol. Its IUPAC name is (3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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.

Molecular Properties

• Compound Name: (3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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
• PubChem CID: 166676074
• Molecular Formula: C43H60O13
• Molecular Weight: 784.94 g/mol
• Exact Mass: 784.40
• IUPAC Name: (3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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
• SMILES: C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC(O)C(CC(C)=O)OC1C8C)OC7C6O3)C5O4
• InChI: InChI=1S/C43H60O13/c1-19-12-24-6-8-28-20(2)13-26(47-28)10-11-43-18-34-39(55-43)40-41(53-34)42(56-43)38-29(51-40)9-7-25(49-38)15-35(46)54-37-23(5)36-32(16-27(45)31(52-36)14-21(3)44)50-33(37)17-30(48-24)22(19)4/h19,23-34,36-42,45H,2,4,6-18H2,1,3,5H3
• InChIKey: XOVKWDQDJBJRMU-UHFFFAOYSA-N
• XLogP: 4.18
• TPSA: 146.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.94
LogP ≤ 5	4.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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?

The IUPAC name of (3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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 (CID 166676074) is (3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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.

What is the SMILES notation for (3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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?

The canonical SMILES for (3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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 is C=C1CC2CCC34CC5OC6C(OC7CCC(CC(=O)OC8C(CC9OC(CCC1O2)CC(C)C9=C)OC1CC(O)C(CC(C)=O)OC1C8C)OC7C6O3)C5O4.

What is the InChIKey of (3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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?

The InChIKey is XOVKWDQDJBJRMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H60O13/c1-19-12-24-6-8-28-20(2)13-26(47-28)10-11-43-18-34-39(55-43)40-41(53-34)42(56-43)38-29(51-40)9-7-25(49-38)15-35(46)54-37-23(5)36-32(16-27(45)31(52-36)14-21(3)44)50-33(37)17-30(48-24)22(19)4/h19,23-34,36-42,45H,2,4,6-18H2,1,3,5H3.

What are the key properties of (3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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 has a molecular weight of 784.94 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S,6S,9S,12S,14R,16R,18S,20S,22R,23R,25S,26S,27R,31R,34S,36R,38R,41S)-22-hydroxy-14,26-dimethyl-8,15-dimethylidene-23-(2-oxopropyl)-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 is sourced from PubChem (CID 166676074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).