17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

C38H64O3 — CID 140901290

About 17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene

17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (PubChem CID 140901290) has the molecular formula C38H64O3 and a molecular weight of 569.93 g/mol. Its IUPAC name is 17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: 17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• PubChem CID: 140901290
• Molecular Formula: C38H64O3
• Molecular Weight: 569.93 g/mol
• Exact Mass: 569.49
• IUPAC Name: 17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene
• SMILES: [2H]CCCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(C(C)(C)C)(C(C)(C)C)C(C)(C)C)CCC12
• InChI: InChI=1S/C38H64O3/c1-12-13-23-39-28-16-18-29-27(26-28)15-17-31-30(29)21-22-37(11)32(31)19-20-33(37)40-24-14-25-41-38(34(2,3)4,35(5,6)7)36(8,9)10/h16,18,26,30-33H,12-15,17,19-25H2,1-11H3/i1D
• InChIKey: ZXNDUBFIEDZMCQ-MICDWDOJSA-N
• XLogP: 10.39
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.93
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The IUPAC name of 17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene (CID 140901290) is 17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for 17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The canonical SMILES for 17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is [2H]CCCCOc1ccc2c(c1)CCC1C2CCC2(C)C(OCCCOC(C(C)(C)C)(C(C)(C)C)C(C)(C)C)CCC12.

What is the InChIKey of 17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

The InChIKey is ZXNDUBFIEDZMCQ-MICDWDOJSA-N. The full InChI is InChI=1S/C38H64O3/c1-12-13-23-39-28-16-18-29-27(26-28)15-17-31-30(29)21-22-37(11)32(31)19-20-33(37)40-24-14-25-41-38(34(2,3)4,35(5,6)7)36(8,9)10/h16,18,26,30-33H,12-15,17,19-25H2,1-11H3/i1D.

What are the key properties of 17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene?

17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene has a molecular weight of 569.93 g/mol, XLogP of 10.39, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 17-[3-(3-tert-butyl-2,2,4,4-tetramethylpentan-3-yl)oxypropoxy]-3-(4-deuteriobutoxy)-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 140901290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).