[(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

C30H37NO4 — CID 131667711

About [(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate

[(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 131667711) has the molecular formula C30H37NO4 and a molecular weight of 475.63 g/mol. Its IUPAC name is [(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 131667711
• Molecular Formula: C30H37NO4
• Molecular Weight: 475.63 g/mol
• Exact Mass: 475.27
• IUPAC Name: [(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate
• SMILES: CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[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/h6-7,9-11,13,16,25-28,34H,8,12,14-15,17H2,1-5H3/t25-,26+,27-,28+,29-,30-/m0/s1
• InChIKey: PWQWOCOQELDVRZ-VDQBUHJVSA-N
• XLogP: 5.60
• 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	5.60
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 [(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?

The IUPAC name of [(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate (CID 131667711) is [(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate.

What is the SMILES notation for [(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?

The canonical SMILES for [(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is CC(=O)O[C@]1(C(C)=O)CC[C@H]2[C@@H]3CCc4cc(O)ccc4[C@H]3[C@@H](c3ccc(N(C)C)cc3)C[C@@]21C.

What is the InChIKey of [(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?

The InChIKey is PWQWOCOQELDVRZ-VDQBUHJVSA-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/h6-7,9-11,13,16,25-28,34H,8,12,14-15,17H2,1-5H3/t25-,26+,27-,28+,29-,30-/m0/s1.

What are the key properties of [(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate?

[(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 475.63 g/mol, XLogP of 5.60, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9R,11S,13S,14S,17R)-17-acetyl-11-[4-(dimethylamino)phenyl]-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 131667711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).