17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol

C39H72O2 — CID 142465340

About 17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol

17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol (PubChem CID 142465340) has the molecular formula C39H72O2 and a molecular weight of 573.00 g/mol. Its IUPAC name is 17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol.

Molecular Properties

• Compound Name: 17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol
• PubChem CID: 142465340
• Molecular Formula: C39H72O2
• Molecular Weight: 573.00 g/mol
• Exact Mass: 572.55
• IUPAC Name: 17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol
• SMILES: CC(C)(C)CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3.CCCC(C)C(C)(C)C(C)O
• InChI: InChI=1S/C29H50O.C10H22O/c1-26(2,3)17-9-8-10-20-11-13-22-21-12-14-24-27(4,5)25(30)16-19-29(24,7)23(21)15-18-28(20,22)6;1-6-7-8(2)10(4,5)9(3)11/h20,22,24-25,30H,8-19H2,1-7H3;8-9,11H,6-7H2,1-5H3
• InChIKey: ODDZVJFGQRQZRJ-UHFFFAOYSA-N
• XLogP: 11.14
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.00
LogP ≤ 5	11.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol?

The IUPAC name of 17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol (CID 142465340) is 17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol.

What is the SMILES notation for 17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol?

The canonical SMILES for 17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol is CC(C)(C)CCCCC1CCC2C3=C(CCC12C)C1(C)CCC(O)C(C)(C)C1CC3.CCCC(C)C(C)(C)C(C)O.

What is the InChIKey of 17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol?

The InChIKey is ODDZVJFGQRQZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50O.C10H22O/c1-26(2,3)17-9-8-10-20-11-13-22-21-12-14-24-27(4,5)25(30)16-19-29(24,7)23(21)15-18-28(20,22)6;1-6-7-8(2)10(4,5)9(3)11/h20,22,24-25,30H,8-19H2,1-7H3;8-9,11H,6-7H2,1-5H3.

What are the key properties of 17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol?

17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol has a molecular weight of 573.00 g/mol, XLogP of 11.14, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(5,5-dimethylhexyl)-4,4,10,13-tetramethyl-1,2,3,5,6,7,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-ol;3,3,4-trimethylheptan-2-ol is sourced from PubChem (CID 142465340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).