(1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one

C38H58O11 — CID 10580495

About (1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one

(1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one (PubChem CID 10580495) has the molecular formula C38H58O11 and a molecular weight of 690.87 g/mol. Its IUPAC name is (1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one.

Molecular Properties

• Compound Name: (1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one
• PubChem CID: 10580495
• Molecular Formula: C38H58O11
• Molecular Weight: 690.87 g/mol
• Exact Mass: 690.40
• IUPAC Name: (1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one
• SMILES: CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@@H]1OC(C)(C)O[C@@H]13)O[C@@H]1CO[C@@H](c3ccccc3)O[C@@H]21
• InChI: InChI=1S/C38H58O11/c1-5-6-13-20-26-21-16-10-8-7-9-11-17-22-28(39)45-32-29(40)36(44-27-23-41-35(46-31(27)32)25-18-14-12-15-19-25)47-34-33-30(48-38(3,4)49-33)24(2)42-37(34)43-26/h12,14-15,18-19,24,26-27,29-37,40H,5-11,13,16-17,20-23H2,1-4H3/t24-,26+,27-,29-,30+,31-,32-,33+,34-,35-,36+,37+/m1/s1
• InChIKey: IFTSMDXQTAIIIL-GVUHPEKISA-N
• XLogP: 6.24
• TPSA: 120.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	690.87
LogP ≤ 5	6.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one?

The IUPAC name of (1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one (CID 10580495) is (1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one.

What is the SMILES notation for (1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one?

The canonical SMILES for (1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one is CCCCC[C@H]1CCCCCCCCCC(=O)O[C@@H]2[C@@H](O)[C@H](O[C@H]3[C@H](O1)O[C@H](C)[C@@H]1OC(C)(C)O[C@@H]13)O[C@@H]1CO[C@@H](c3ccccc3)O[C@@H]21.

What is the InChIKey of (1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one?

The InChIKey is IFTSMDXQTAIIIL-GVUHPEKISA-N. The full InChI is InChI=1S/C38H58O11/c1-5-6-13-20-26-21-16-10-8-7-9-11-17-22-28(39)45-32-29(40)36(44-27-23-41-35(46-31(27)32)25-18-14-12-15-19-25)47-34-33-30(48-38(3,4)49-33)24(2)42-37(34)43-26/h12,14-15,18-19,24,26-27,29-37,40H,5-11,13,16-17,20-23H2,1-4H3/t24-,26+,27-,29-,30+,31-,32-,33+,34-,35-,36+,37+/m1/s1.

What are the key properties of (1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one?

(1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one has a molecular weight of 690.87 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,4S,8S,9R,11R,13S,25R,26R,28R,31R,33R)-33-hydroxy-6,6,9-trimethyl-13-pentyl-28-phenyl-2,5,7,10,12,24,27,29,32-nonaoxapentacyclo[23.7.1.03,11.04,8.026,31]tritriacontan-23-one is sourced from PubChem (CID 10580495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).