butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane

C40H82 — CID 145429381

About butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane

butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane (PubChem CID 145429381) has the molecular formula C40H82 and a molecular weight of 563.10 g/mol. Its IUPAC name is butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane.

Molecular Properties

• Compound Name: butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane
• PubChem CID: 145429381
• Molecular Formula: C40H82
• Molecular Weight: 563.10 g/mol
• Exact Mass: 562.64
• IUPAC Name: butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane
• SMILES: CC.CC.CCCC.CCCCCC.CCCCC[C@@H](C)C1CCC2C3CCC4CCCCC4(C)C3CCC21C
• InChI: InChI=1S/C26H46.C6H14.C4H10.2C2H6/c1-5-6-7-10-19(2)22-14-15-23-21-13-12-20-11-8-9-17-25(20,3)24(21)16-18-26(22,23)4;1-3-5-6-4-2;1-3-4-2;2*1-2/h19-24H,5-18H2,1-4H3;3-6H2,1-2H3;3-4H2,1-2H3;2*1-2H3/t19-,20?,21?,22?,23?,24?,25?,26?;;;;/m1..../s1
• InChIKey: UIBOLSIFBRXRHO-DTUVIWGRSA-N
• XLogP: 14.70
• TPSA: 0.00 Ų
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.10
LogP ≤ 5	14.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane?

The IUPAC name of butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane (CID 145429381) is butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane.

What is the SMILES notation for butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane?

The canonical SMILES for butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane is CC.CC.CCCC.CCCCCC.CCCCC[C@@H](C)C1CCC2C3CCC4CCCCC4(C)C3CCC21C.

What is the InChIKey of butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane?

The InChIKey is UIBOLSIFBRXRHO-DTUVIWGRSA-N. The full InChI is InChI=1S/C26H46.C6H14.C4H10.2C2H6/c1-5-6-7-10-19(2)22-14-15-23-21-13-12-20-11-8-9-17-25(20,3)24(21)16-18-26(22,23)4;1-3-5-6-4-2;1-3-4-2;2*1-2/h19-24H,5-18H2,1-4H3;3-6H2,1-2H3;3-4H2,1-2H3;2*1-2H3/t19-,20?,21?,22?,23?,24?,25?,26?;;;;/m1..../s1.

What are the key properties of butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane?

butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane has a molecular weight of 563.10 g/mol, XLogP of 14.70, 9 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for butane;ethane;17-[(2R)-heptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene;hexane is sourced from PubChem (CID 145429381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).