6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid

C28H46O4 — CID 170064986

About 6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid

6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid (PubChem CID 170064986) has the molecular formula C28H46O4 and a molecular weight of 446.67 g/mol. Its IUPAC name is 6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid.

Molecular Properties

• Compound Name: 6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid
• PubChem CID: 170064986
• Molecular Formula: C28H46O4
• Molecular Weight: 446.67 g/mol
• Exact Mass: 446.34
• IUPAC Name: 6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid
• SMILES: CC(CCCCC1CCC2C3CCC4CC5(CCC4(C)C3CCC12C)OCCO5)C(=O)O
• InChI: InChI=1S/C28H46O4/c1-19(25(29)30)6-4-5-7-20-9-11-23-22-10-8-21-18-28(31-16-17-32-28)15-14-27(21,3)24(22)12-13-26(20,23)2/h19-24H,4-18H2,1-3H3,(H,29,30)
• InChIKey: LAAZMKDMSJJMCE-UHFFFAOYSA-N
• XLogP: 6.67
• TPSA: 55.76 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	446.67
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	1
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 6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid?

The IUPAC name of 6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid (CID 170064986) is 6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid.

What is the SMILES notation for 6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid?

The canonical SMILES for 6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid is CC(CCCCC1CCC2C3CCC4CC5(CCC4(C)C3CCC12C)OCCO5)C(=O)O.

What is the InChIKey of 6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid?

The InChIKey is LAAZMKDMSJJMCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H46O4/c1-19(25(29)30)6-4-5-7-20-9-11-23-22-10-8-21-18-28(31-16-17-32-28)15-14-27(21,3)24(22)12-13-26(20,23)2/h19-24H,4-18H2,1-3H3,(H,29,30).

What are the key properties of 6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid?

6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid has a molecular weight of 446.67 g/mol, XLogP of 6.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(10,13-dimethylspiro[1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-3,2'-1,3-dioxolane]-17-yl)-2-methylhexanoic acid is sourced from PubChem (CID 170064986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).