10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane

C29H52S — CID 145350765

About 10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane

10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane (PubChem CID 145350765) has the molecular formula C29H52S and a molecular weight of 432.80 g/mol. Its IUPAC name is 10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane.

Molecular Properties

• Compound Name: 10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane
• PubChem CID: 145350765
• Molecular Formula: C29H52S
• Molecular Weight: 432.80 g/mol
• Exact Mass: 432.38
• IUPAC Name: 10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane
• SMILES: CC(C)C.CC(C)CC(C)C1CCC2C3CC=C4CC(S)CCC4(C)C3CCC12C
• InChI: InChI=1S/C25H42S.C4H10/c1-16(2)14-17(3)21-8-9-22-20-7-6-18-15-19(26)10-12-24(18,4)23(20)11-13-25(21,22)5;1-4(2)3/h6,16-17,19-23,26H,7-15H2,1-5H3;4H,1-3H3
• InChIKey: ZZFKBGUDUNIIMT-UHFFFAOYSA-N
• XLogP: 9.21
• TPSA: 0.00 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	432.80
LogP ≤ 5	9.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane?

The IUPAC name of 10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane (CID 145350765) is 10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane.

What is the SMILES notation for 10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane?

The canonical SMILES for 10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane is CC(C)C.CC(C)CC(C)C1CCC2C3CC=C4CC(S)CCC4(C)C3CCC12C.

What is the InChIKey of 10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane?

The InChIKey is ZZFKBGUDUNIIMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H42S.C4H10/c1-16(2)14-17(3)21-8-9-22-20-7-6-18-15-19(26)10-12-24(18,4)23(20)11-13-25(21,22)5;1-4(2)3/h6,16-17,19-23,26H,7-15H2,1-5H3;4H,1-3H3.

What are the key properties of 10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane?

10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane has a molecular weight of 432.80 g/mol, XLogP of 9.21, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 10,13-dimethyl-17-(4-methylpentan-2-yl)-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthrene-3-thiol;2-methylpropane is sourced from PubChem (CID 145350765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).