dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

C31H44Cl2N2O3Pt — CID 87901272

About dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol

dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (PubChem CID 87901272) has the molecular formula C31H44Cl2N2O3Pt and a molecular weight of 758.69 g/mol. Its IUPAC name is dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

Molecular Properties

• Compound Name: dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• PubChem CID: 87901272
• Molecular Formula: C31H44Cl2N2O3Pt
• Molecular Weight: 758.69 g/mol
• Exact Mass: 757.24
• IUPAC Name: dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol
• SMILES: C[C@]12CCC3c4ccc(O)cc4CCC3C1C[C@@](CO)(CCCCCCNCc1ccccn1)[C@@H]2O.Cl[Pt]Cl
• InChI: InChI=1S/C31H44N2O3.2ClH.Pt/c1-30-15-13-26-25-12-10-24(35)18-22(25)9-11-27(26)28(30)19-31(21-34,29(30)36)14-5-2-3-6-16-32-20-23-8-4-7-17-33-23;;;/h4,7-8,10,12,17-18,26-29,32,34-36H,2-3,5-6,9,11,13-16,19-21H2,1H3;2*1H;/q;;;+2/p-2/t26?,27?,28?,29-,30+,31-;;;/m1.../s1
• InChIKey: NFVKJHZBJJFMMF-WCVHQVFSSA-L
• XLogP: 6.71
• TPSA: 85.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.69
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The IUPAC name of dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol (CID 87901272) is dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol.

What is the SMILES notation for dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The canonical SMILES for dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is C[C@]12CCC3c4ccc(O)cc4CCC3C1C[C@@](CO)(CCCCCCNCc1ccccn1)[C@@H]2O.Cl[Pt]Cl.

What is the InChIKey of dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

The InChIKey is NFVKJHZBJJFMMF-WCVHQVFSSA-L. The full InChI is InChI=1S/C31H44N2O3.2ClH.Pt/c1-30-15-13-26-25-12-10-24(35)18-22(25)9-11-27(26)28(30)19-31(21-34,29(30)36)14-5-2-3-6-16-32-20-23-8-4-7-17-33-23;;;/h4,7-8,10,12,17-18,26-29,32,34-36H,2-3,5-6,9,11,13-16,19-21H2,1H3;2*1H;/q;;;+2/p-2/t26?,27?,28?,29-,30+,31-;;;/m1.../s1.

What are the key properties of dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol?

dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol has a molecular weight of 758.69 g/mol, XLogP of 6.71, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for dichloroplatinum;(13S,16R,17R)-16-(hydroxymethyl)-13-methyl-16-[6-(pyridin-2-ylmethylamino)hexyl]-7,8,9,11,12,14,15,17-octahydro-6H-cyclopenta[a]phenanthrene-3,17-diol is sourced from PubChem (CID 87901272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).