(8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

C26H39NO2 — CID 99934933

About (8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one

(8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (PubChem CID 99934933) has the molecular formula C26H39NO2 and a molecular weight of 397.60 g/mol. Its IUPAC name is (8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

Molecular Properties

• Compound Name: (8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• PubChem CID: 99934933
• Molecular Formula: C26H39NO2
• Molecular Weight: 397.60 g/mol
• Exact Mass: 397.30
• IUPAC Name: (8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
• SMILES: CN(C)CCCCCCOc1ccc2c(c1)CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]21
• InChI: InChI=1S/C26H39NO2/c1-26-15-14-22-21-11-9-20(29-17-7-5-4-6-16-27(2)3)18-19(21)8-10-23(22)24(26)12-13-25(26)28/h9,11,18,22-24H,4-8,10,12-17H2,1-3H3/t22-,23-,24+,26-/m0/s1
• InChIKey: PMGFTIDUJNLRSY-SRNFOCHHSA-N
• XLogP: 5.61
• TPSA: 29.54 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	397.60
LogP ≤ 5	5.61
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The IUPAC name of (8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one (CID 99934933) is (8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one.

What is the SMILES notation for (8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The canonical SMILES for (8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is CN(C)CCCCCCOc1ccc2c(c1)CC[C@@H]1[C@H]3CCC(=O)[C@@]3(C)CC[C@@H]21.

What is the InChIKey of (8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

The InChIKey is PMGFTIDUJNLRSY-SRNFOCHHSA-N. The full InChI is InChI=1S/C26H39NO2/c1-26-15-14-22-21-11-9-20(29-17-7-5-4-6-16-27(2)3)18-19(21)8-10-23(22)24(26)12-13-25(26)28/h9,11,18,22-24H,4-8,10,12-17H2,1-3H3/t22-,23-,24+,26-/m0/s1.

What are the key properties of (8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one?

(8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one has a molecular weight of 397.60 g/mol, XLogP of 5.61, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,9R,13S,14R)-3-[6-(dimethylamino)hexoxy]-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one is sourced from PubChem (CID 99934933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).