11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane

C32H43NO2 — CID 145342837

About 11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane

11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane (PubChem CID 145342837) has the molecular formula C32H43NO2 and a molecular weight of 473.70 g/mol. Its IUPAC name is 11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane.

Molecular Properties

• Compound Name: 11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane
• PubChem CID: 145342837
• Molecular Formula: C32H43NO2
• Molecular Weight: 473.70 g/mol
• Exact Mass: 473.33
• IUPAC Name: 11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane
• SMILES: C#CC1CC1.CN(C)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4(C)C23)cc1
• InChI: InChI=1S/C27H37NO2.C5H6/c1-26-14-13-20(29)15-18(26)7-10-21-23-11-12-24(30)27(23,2)16-22(25(21)26)17-5-8-19(9-6-17)28(3)4;1-2-5-3-4-5/h5-6,8-9,15,21-25,30H,7,10-14,16H2,1-4H3;1,5H,3-4H2
• InChIKey: KCHVTBXSBJAYRR-UHFFFAOYSA-N
• XLogP: 6.37
• TPSA: 40.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.70
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane?

The IUPAC name of 11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane (CID 145342837) is 11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane.

What is the SMILES notation for 11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane?

The canonical SMILES for 11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane is C#CC1CC1.CN(C)c1ccc(C2CC3(C)C(O)CCC3C3CCC4=CC(=O)CCC4(C)C23)cc1.

What is the InChIKey of 11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane?

The InChIKey is KCHVTBXSBJAYRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO2.C5H6/c1-26-14-13-20(29)15-18(26)7-10-21-23-11-12-24(30)27(23,2)16-22(25(21)26)17-5-8-19(9-6-17)28(3)4;1-2-5-3-4-5/h5-6,8-9,15,21-25,30H,7,10-14,16H2,1-4H3;1,5H,3-4H2.

What are the key properties of 11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane?

11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane has a molecular weight of 473.70 g/mol, XLogP of 6.37, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[4-(dimethylamino)phenyl]-17-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one;ethynylcyclopropane is sourced from PubChem (CID 145342837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).