[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate

C26H38O6 — CID 138481794

About [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate

[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate (PubChem CID 138481794) has the molecular formula C26H38O6 and a molecular weight of 446.58 g/mol. Its IUPAC name is [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate.

Molecular Properties

• Compound Name: [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
• PubChem CID: 138481794
• Molecular Formula: C26H38O6
• Molecular Weight: 446.58 g/mol
• Exact Mass: 446.27
• IUPAC Name: [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate
• SMILES: COCC(=O)[C@@]1(OC(=O)C(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C
• InChI: InChI=1S/C26H38O6/c1-15(2)23(30)32-26(21(29)14-31-5)11-9-19-18-7-6-16-12-17(27)8-10-24(16,3)22(18)20(28)13-25(19,26)4/h12,15,18-20,22,28H,6-11,13-14H2,1-5H3/t18-,19-,20-,22+,24-,25-,26-/m0/s1
• InChIKey: XLUVHCBMUDLGNQ-OKKNSTDLSA-N
• XLogP: 3.64
• TPSA: 89.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	446.58
LogP ≤ 5	3.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate?

The IUPAC name of [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate (CID 138481794) is [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate.

What is the SMILES notation for [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate?

The canonical SMILES for [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate is COCC(=O)[C@@]1(OC(=O)C(C)C)CC[C@H]2[C@@H]3CCC4=CC(=O)CC[C@]4(C)[C@H]3[C@@H](O)C[C@@]21C.

What is the InChIKey of [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate?

The InChIKey is XLUVHCBMUDLGNQ-OKKNSTDLSA-N. The full InChI is InChI=1S/C26H38O6/c1-15(2)23(30)32-26(21(29)14-31-5)11-9-19-18-7-6-16-12-17(27)8-10-24(16,3)22(18)20(28)13-25(19,26)4/h12,15,18-20,22,28H,6-11,13-14H2,1-5H3/t18-,19-,20-,22+,24-,25-,26-/m0/s1.

What are the key properties of [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate?

[(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate has a molecular weight of 446.58 g/mol, XLogP of 3.64, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(8S,9S,10R,11S,13S,14S,17R)-11-hydroxy-17-(2-methoxyacetyl)-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl] 2-methylpropanoate is sourced from PubChem (CID 138481794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).