acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane

C43H86O2 — CID 142467859

About acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane

acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane (PubChem CID 142467859) has the molecular formula C43H86O2 and a molecular weight of 635.16 g/mol. Its IUPAC name is acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane.

Molecular Properties

• Compound Name: acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane
• PubChem CID: 142467859
• Molecular Formula: C43H86O2
• Molecular Weight: 635.16 g/mol
• Exact Mass: 634.66
• IUPAC Name: acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane
• SMILES: C.C#C.CC.CC.CC.CC.CCCC(O)CC1CCC2C(=CCC3C4CCC(CCCCC(C)(C)O)C4(C)CCC23C)C1C
• InChI: InChI=1S/C32H56O2.4C2H6.C2H2.CH4/c1-7-10-25(33)21-23-12-15-27-26(22(23)2)14-17-29-28-16-13-24(11-8-9-18-30(3,4)34)31(28,5)19-20-32(27,29)6;5*1-2;/h14,22-25,27-29,33-34H,7-13,15-21H2,1-6H3;4*1-2H3;1-2H;1H4
• InChIKey: RQLULEGNTZNOAD-UHFFFAOYSA-N
• XLogP: 13.30
• TPSA: 40.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	635.16
LogP ≤ 5	13.30
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane?

The IUPAC name of acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane (CID 142467859) is acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane.

What is the SMILES notation for acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane?

The canonical SMILES for acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane is C.C#C.CC.CC.CC.CC.CCCC(O)CC1CCC2C(=CCC3C4CCC(CCCCC(C)(C)O)C4(C)CCC23C)C1C.

What is the InChIKey of acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane?

The InChIKey is RQLULEGNTZNOAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H56O2.4C2H6.C2H2.CH4/c1-7-10-25(33)21-23-12-15-27-26(22(23)2)14-17-29-28-16-13-24(11-8-9-18-30(3,4)34)31(28,5)19-20-32(27,29)6;5*1-2;/h14,22-25,27-29,33-34H,7-13,15-21H2,1-6H3;4*1-2H3;1-2H;1H4.

What are the key properties of acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane?

acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane has a molecular weight of 635.16 g/mol, XLogP of 13.30, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for acetylene;ethane;6-[3-(2-hydroxypentyl)-4,9,13-trimethyl-2,3,4,7,8,10,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhexan-2-ol;methane is sourced from PubChem (CID 142467859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).