(11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

C29H39NO3 — CID 59048073

About (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one

(11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (PubChem CID 59048073) has the molecular formula C29H39NO3 and a molecular weight of 449.64 g/mol. Its IUPAC name is (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

Molecular Properties

• Compound Name: (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• PubChem CID: 59048073
• Molecular Formula: C29H39NO3
• Molecular Weight: 449.64 g/mol
• Exact Mass: 449.29
• IUPAC Name: (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one
• SMILES: CCC(O)[C@@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
• InChI: InChI=1S/C29H39NO3/c1-5-26(32)29(33)15-14-25-23-12-8-19-16-21(31)11-13-22(19)27(23)24(17-28(25,29)2)18-6-9-20(10-7-18)30(3)4/h6-7,9-10,16,23-26,32-33H,5,8,11-15,17H2,1-4H3/t23?,24-,25?,26?,28+,29+/m1/s1
• InChIKey: XJUSHGCZIQEONW-VGYLFPMWSA-N
• XLogP: 5.15
• TPSA: 60.77 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.64
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The IUPAC name of (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one (CID 59048073) is (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one.

What is the SMILES notation for (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The canonical SMILES for (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is CCC(O)[C@@]1(O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.

What is the InChIKey of (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

The InChIKey is XJUSHGCZIQEONW-VGYLFPMWSA-N. The full InChI is InChI=1S/C29H39NO3/c1-5-26(32)29(33)15-14-25-23-12-8-19-16-21(31)11-13-22(19)27(23)24(17-28(25,29)2)18-6-9-20(10-7-18)30(3)4/h6-7,9-10,16,23-26,32-33H,5,8,11-15,17H2,1-4H3/t23?,24-,25?,26?,28+,29+/m1/s1.

What are the key properties of (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one?

(11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one has a molecular weight of 449.64 g/mol, XLogP of 5.15, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (11R,13S,17R)-11-[4-(dimethylamino)phenyl]-17-hydroxy-17-(1-hydroxypropyl)-13-methyl-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-3-one is sourced from PubChem (CID 59048073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).