17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol

C29H49NS — CID 142408280

About 17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol

17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol (PubChem CID 142408280) has the molecular formula C29H49NS and a molecular weight of 443.79 g/mol. Its IUPAC name is 17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol.

Molecular Properties

• Compound Name: 17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol
• PubChem CID: 142408280
• Molecular Formula: C29H49NS
• Molecular Weight: 443.79 g/mol
• Exact Mass: 443.36
• IUPAC Name: 17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol
• SMILES: C=C(C)CC1CCC2C(=CCC3C2CCC2(S)C(C(C)CCCC(C)CN)CCC32)C1
• InChI: InChI=1S/C29H49NS/c1-19(2)16-22-8-10-24-23(17-22)9-11-26-25(24)14-15-29(31)27(12-13-28(26)29)21(4)7-5-6-20(3)18-30/h9,20-22,24-28,31H,1,5-8,10-18,30H2,2-4H3
• InChIKey: RQVFKYBYFVZOBZ-UHFFFAOYSA-N
• XLogP: 7.82
• TPSA: 26.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.79
LogP ≤ 5	7.82
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	2

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 17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol?

The IUPAC name of 17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol (CID 142408280) is 17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol.

What is the SMILES notation for 17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol?

The canonical SMILES for 17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol is C=C(C)CC1CCC2C(=CCC3C2CCC2(S)C(C(C)CCCC(C)CN)CCC32)C1.

What is the InChIKey of 17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol?

The InChIKey is RQVFKYBYFVZOBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H49NS/c1-19(2)16-22-8-10-24-23(17-22)9-11-26-25(24)14-15-29(31)27(12-13-28(26)29)21(4)7-5-6-20(3)18-30/h9,20-22,24-28,31H,1,5-8,10-18,30H2,2-4H3.

What are the key properties of 17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol?

17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol has a molecular weight of 443.79 g/mol, XLogP of 7.82, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 17-(7-amino-6-methylheptan-2-yl)-3-(2-methylprop-2-enyl)-1,2,3,4,7,8,9,10,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-13-thiol is sourced from PubChem (CID 142408280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).