3-hydroxy-2-[[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]butanoic acid

C29H41NO9 — CID 3829177

About 3-hydroxy-2-[[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]butanoic acid

3-hydroxy-2-[[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]butanoic acid (PubChem CID 3829177) has the molecular formula C29H41NO9 and a molecular weight of 547.65 g/mol. Its IUPAC name is 3-hydroxy-2-[[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]butanoic acid.

Molecular Properties

• Compound Name: 3-hydroxy-2-[[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]butanoic acid
• PubChem CID: 3829177
• Molecular Formula: C29H41NO9
• Molecular Weight: 547.65 g/mol
• Exact Mass: 547.28
• IUPAC Name: 3-hydroxy-2-[[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]butanoic acid
• SMILES: CC(O)C(NC(=O)CCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)C(=O)O
• InChI: InChI=1S/C29H41NO9/c1-16(31)25(26(36)37)30-23(34)6-7-24(35)39-15-22(33)29(38)13-10-21-19-5-4-17-14-18(32)8-11-27(17,2)20(19)9-12-28(21,29)3/h14,16,19-21,25,31,38H,4-13,15H2,1-3H3,(H,30,34)(H,36,37)
• InChIKey: SYJFEZXIMZBLMC-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 167.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.65
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[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]butanoic acid?

The IUPAC name of 3-hydroxy-2-[[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]butanoic acid (CID 3829177) is 3-hydroxy-2-[[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]butanoic acid.

What is the SMILES notation for 3-hydroxy-2-[[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]butanoic acid?

The canonical SMILES for 3-hydroxy-2-[[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]butanoic acid is CC(O)C(NC(=O)CCC(=O)OCC(=O)C1(O)CCC2C3CCC4=CC(=O)CCC4(C)C3CCC21C)C(=O)O.

What is the InChIKey of 3-hydroxy-2-[[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]butanoic acid?

The InChIKey is SYJFEZXIMZBLMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41NO9/c1-16(31)25(26(36)37)30-23(34)6-7-24(35)39-15-22(33)29(38)13-10-21-19-5-4-17-14-18(32)8-11-27(17,2)20(19)9-12-28(21,29)3/h14,16,19-21,25,31,38H,4-13,15H2,1-3H3,(H,30,34)(H,36,37).

What are the key properties of 3-hydroxy-2-[[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]butanoic acid?

3-hydroxy-2-[[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]butanoic acid has a molecular weight of 547.65 g/mol, XLogP of 2.09, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-hydroxy-2-[[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]butanoic acid is sourced from PubChem (CID 3829177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).