[(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

C33H43NO6 — CID 10166106

About [(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate

[(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (PubChem CID 10166106) has the molecular formula C33H43NO6 and a molecular weight of 549.71 g/mol. Its IUPAC name is [(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

Molecular Properties

• Compound Name: [(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• PubChem CID: 10166106
• Molecular Formula: C33H43NO6
• Molecular Weight: 549.71 g/mol
• Exact Mass: 549.31
• IUPAC Name: [(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate
• SMILES: COCC(=O)[C@@]1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OCCN(C)C)cc3)C[C@@]21C
• InChI: InChI=1S/C33H43NO6/c1-21(35)40-33(30(37)20-38-5)15-14-29-27-12-8-23-18-24(36)9-13-26(23)31(27)28(19-32(29,33)2)22-6-10-25(11-7-22)39-17-16-34(3)4/h6-7,10-11,18,27-29H,8-9,12-17,19-20H2,1-5H3/t27?,28-,29?,32+,33+/m1/s1
• InChIKey: OCPIOJUPTYWQPN-CUIGNWKOSA-N
• XLogP: 5.04
• TPSA: 82.14 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.71
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of [(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate (CID 10166106) is [(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate.

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

The canonical SMILES for [(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is COCC(=O)[C@@]1(OC(C)=O)CCC2C3CCC4=CC(=O)CCC4=C3[C@@H](c3ccc(OCCN(C)C)cc3)C[C@@]21C.

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

The InChIKey is OCPIOJUPTYWQPN-CUIGNWKOSA-N. The full InChI is InChI=1S/C33H43NO6/c1-21(35)40-33(30(37)20-38-5)15-14-29-27-12-8-23-18-24(36)9-13-26(23)31(27)28(19-32(29,33)2)22-6-10-25(11-7-22)39-17-16-34(3)4/h6-7,10-11,18,27-29H,8-9,12-17,19-20H2,1-5H3/t27?,28-,29?,32+,33+/m1/s1.

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

[(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate has a molecular weight of 549.71 g/mol, XLogP of 5.04, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(11R,13S,17R)-11-[4-[2-(dimethylamino)ethoxy]phenyl]-17-(2-methoxyacetyl)-13-methyl-3-oxo-1,2,6,7,8,11,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl] acetate is sourced from PubChem (CID 10166106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).