6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid

C31H45NO8 — CID 4839493

About 6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid

6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid (PubChem CID 4839493) has the molecular formula C31H45NO8 and a molecular weight of 559.70 g/mol. Its IUPAC name is 6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid
• PubChem CID: 4839493
• Molecular Formula: C31H45NO8
• Molecular Weight: 559.70 g/mol
• Exact Mass: 559.31
• IUPAC Name: 6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid
• SMILES: CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)O
• InChI: InChI=1S/C31H45NO8/c1-29-14-11-21(33)18-20(29)7-8-22-23(29)12-15-30(2)24(22)13-16-31(30,39)25(34)19-40-28(38)10-9-26(35)32-17-5-3-4-6-27(36)37/h18,22-24,39H,3-17,19H2,1-2H3,(H,32,35)(H,36,37)
• InChIKey: BKEPAPAGBZTIPU-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 147.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	559.70
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid?

The IUPAC name of 6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid (CID 4839493) is 6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid.

What is the SMILES notation for 6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid?

The canonical SMILES for 6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid is CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NCCCCCC(=O)O.

What is the InChIKey of 6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid?

The InChIKey is BKEPAPAGBZTIPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H45NO8/c1-29-14-11-21(33)18-20(29)7-8-22-23(29)12-15-30(2)24(22)13-16-31(30,39)25(34)19-40-28(38)10-9-26(35)32-17-5-3-4-6-27(36)37/h18,22-24,39H,3-17,19H2,1-2H3,(H,32,35)(H,36,37).

What are the key properties of 6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid?

6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid has a molecular weight of 559.70 g/mol, XLogP of 3.90, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[4-[2-(17-hydroxy-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]hexanoic acid is sourced from PubChem (CID 4839493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).