[(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate

C30H37NO4 — CID 123459144

About [(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate

[(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 123459144) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is [(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 123459144
• Molecular Formula: C30H37NO4
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.27
• IUPAC Name: [(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC(=O)OC1(C(C)=O)CCC2C3CCC4C=C(O)C=CC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C
• InChI: InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-11,13,16,21,25-27,34H,8,12,14-15,17H2,1-5H3/t21?,25?,26-,27?,29+,30?/m1/s1
• InChIKey: GLALAXRNYQHDFN-IKVZPOTLSA-N
• XLogP: 5.88
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.63
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate (CID 123459144) is [(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)OC1(C(C)=O)CCC2C3CCC4C=C(O)C=CC4=C3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.

What is the InChIKey of [(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is GLALAXRNYQHDFN-IKVZPOTLSA-N. The full InChI is InChI=1S/C30H37NO4/c1-18(32)30(35-19(2)33)15-14-27-25-12-8-21-16-23(34)11-13-24(21)28(25)26(17-29(27,30)3)20-6-9-22(10-7-20)31(4)5/h6-7,9-11,13,16,21,25-27,34H,8,12,14-15,17H2,1-5H3/t21?,25?,26-,27?,29+,30?/m1/s1.

What are the key properties of [(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate?

[(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 475.63 g/mol, XLogP of 5.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(11R,13S)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-6,7,8,11,12,14,15,16-octahydro-5H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 123459144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).