2-[[4-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-2-phenylacetic acid

C33H39NO9 — CID 3664528

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

2-[[4-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-2-phenylacetic acid (PubChem CID 3664528) has the molecular formula C33H39NO9 and a molecular weight of 593.67 g/mol. Its IUPAC name is 2-[[4-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-2-phenylacetic acid.

Molecular Properties

• Compound Name: 2-[[4-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-2-phenylacetic acid
• PubChem CID: 3664528
• Molecular Formula: C33H39NO9
• Molecular Weight: 593.67 g/mol
• Exact Mass: 593.26
• IUPAC Name: 2-[[4-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-2-phenylacetic acid
• SMILES: CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NC(C(=O)O)c1ccccc1
• InChI: InChI=1S/C33H39NO9/c1-31-14-12-21(35)16-20(31)8-9-22-23-13-15-33(42,32(23,2)17-24(36)28(22)31)25(37)18-43-27(39)11-10-26(38)34-29(30(40)41)19-6-4-3-5-7-19/h3-7,16,22-23,28-29,42H,8-15,17-18H2,1-2H3,(H,34,38)(H,40,41)
• InChIKey: BMMIHPVNURNNGG-UHFFFAOYSA-N
• XLogP: 3.26
• TPSA: 164.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.67
LogP ≤ 5	3.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'steroid_A(2)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[[4-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-2-phenylacetic acid (CID 3664528) is 2-[[4-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-2-phenylacetic acid.

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

The canonical SMILES for 2-[[4-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-2-phenylacetic acid is CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)COC(=O)CCC(=O)NC(C(=O)O)c1ccccc1.

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

The InChIKey is BMMIHPVNURNNGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO9/c1-31-14-12-21(35)16-20(31)8-9-22-23-13-15-33(42,32(23,2)17-24(36)28(22)31)25(37)18-43-27(39)11-10-26(38)34-29(30(40)41)19-6-4-3-5-7-19/h3-7,16,22-23,28-29,42H,8-15,17-18H2,1-2H3,(H,34,38)(H,40,41).

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

2-[[4-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-2-phenylacetic acid has a molecular weight of 593.67 g/mol, XLogP of 3.26, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[2-(17-hydroxy-10,13-dimethyl-3,11-dioxo-1,2,6,7,8,9,12,14,15,16-decahydrocyclopenta[a]phenanthren-17-yl)-2-oxoethoxy]-4-oxobutanoyl]amino]-2-phenylacetic acid is sourced from PubChem (CID 3664528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).