[2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate

C31H38N2O10 — CID 170738761

About [2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate

[2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate (PubChem CID 170738761) has the molecular formula C31H38N2O10 and a molecular weight of 598.65 g/mol. Its IUPAC name is [2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate.

Molecular Properties

• Compound Name: [2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate
• PubChem CID: 170738761
• Molecular Formula: C31H38N2O10
• Molecular Weight: 598.65 g/mol
• Exact Mass: 598.25
• IUPAC Name: [2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate
• SMILES: CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(OCO)C(=O)COC(=O)CNC(=O)CCN1C(=O)C=CC1=O
• InChI: InChI=1S/C31H38N2O10/c1-29-10-7-19(35)13-18(29)3-4-20-21-8-11-31(43-17-34,30(21,2)14-22(36)28(20)29)23(37)16-42-27(41)15-32-24(38)9-12-33-25(39)5-6-26(33)40/h5-7,10,13,20-22,28,34,36H,3-4,8-9,11-12,14-17H2,1-2H3,(H,32,38)
• InChIKey: PHXVFURQGVJSAN-UHFFFAOYSA-N
• XLogP: 0.51
• TPSA: 176.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.65
LogP ≤ 5	0.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate?

The IUPAC name of [2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate (CID 170738761) is [2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate.

What is the SMILES notation for [2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate?

The canonical SMILES for [2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate is CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C1CCC2(OCO)C(=O)COC(=O)CNC(=O)CCN1C(=O)C=CC1=O.

What is the InChIKey of [2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate?

The InChIKey is PHXVFURQGVJSAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H38N2O10/c1-29-10-7-19(35)13-18(29)3-4-20-21-8-11-31(43-17-34,30(21,2)14-22(36)28(20)29)23(37)16-42-27(41)15-32-24(38)9-12-33-25(39)5-6-26(33)40/h5-7,10,13,20-22,28,34,36H,3-4,8-9,11-12,14-17H2,1-2H3,(H,32,38).

What are the key properties of [2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate?

[2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate has a molecular weight of 598.65 g/mol, XLogP of 0.51, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[11-hydroxy-17-(hydroxymethoxy)-10,13-dimethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-yl]-2-oxoethyl] 2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]acetate is sourced from PubChem (CID 170738761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).