butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene

C35H67N — CID 145088182

About butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene

butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene (PubChem CID 145088182) has the molecular formula C35H67N and a molecular weight of 501.93 g/mol. Its IUPAC name is butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

Molecular Properties

• Compound Name: butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene
• PubChem CID: 145088182
• Molecular Formula: C35H67N
• Molecular Weight: 501.93 g/mol
• Exact Mass: 501.53
• IUPAC Name: butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene
• SMILES: CC.CC(C)CCCC(C)C1CCC2(C)C3CC=C4CC(C)CCC4(C)C3CCC12C.CCCCN
• InChI: InChI=1S/C29H50.C4H11N.C2H6/c1-20(2)9-8-10-22(4)24-14-17-29(7)26-12-11-23-19-21(3)13-16-27(23,5)25(26)15-18-28(24,29)6;1-2-3-4-5;1-2/h11,20-22,24-26H,8-10,12-19H2,1-7H3;2-5H2,1H3;1-2H3
• InChIKey: GUZSXVJBKPKYBB-UHFFFAOYSA-N
• XLogP: 10.83
• TPSA: 26.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.93
LogP ≤ 5	10.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

The IUPAC name of butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene (CID 145088182) is butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene.

What is the SMILES notation for butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

The canonical SMILES for butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene is CC.CC(C)CCCC(C)C1CCC2(C)C3CC=C4CC(C)CCC4(C)C3CCC12C.CCCCN.

What is the InChIKey of butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

The InChIKey is GUZSXVJBKPKYBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H50.C4H11N.C2H6/c1-20(2)9-8-10-22(4)24-14-17-29(7)26-12-11-23-19-21(3)13-16-27(23,5)25(26)15-18-28(24,29)6;1-2-3-4-5;1-2/h11,20-22,24-26H,8-10,12-19H2,1-7H3;2-5H2,1H3;1-2H3.

What are the key properties of butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene?

butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene has a molecular weight of 501.93 g/mol, XLogP of 10.83, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for butan-1-amine;ethane;3,10,13,14-tetramethyl-17-(6-methylheptan-2-yl)-1,2,3,4,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthrene is sourced from PubChem (CID 145088182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).